(1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene
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Identification
- Generic Name
- (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene
- DrugBank Accession Number
- DB08264
- Background
(1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene is a solid. This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Known drug targets of (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene include naphthalene 1,2-dioxygenase subunit beta and naphthalene 1,2-dioxygenase subunit alpha.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.1852
Monoisotopic: 162.068079564 - Chemical Formula
- C10H10O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNaphthalene 1,2-dioxygenase subunit alpha Not Available Pseudomonas putida UNaphthalene 1,2-dioxygenase subunit beta Not Available Pseudomonas putida - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Secondary alcohols / 1,2-diols / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic oxygen compound / Organooxygen compound / Secondary alcohol
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- cis-1,2-dihydronaphthalene-1,2-diol (CHEBI:44343)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E8MH7SV5YM
- CAS number
- Not Available
- InChI Key
- QPUHWUSUBHNZCG-VHSXEESVSA-N
- InChI
- InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1
- IUPAC Name
- (1R,2S)-1,2-dihydronaphthalene-1,2-diol
- SMILES
- [H][C@]1(O)C=CC2=C(C=CC=C2)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o7p
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 22.5 mg/mL ALOGPS logP 0.63 ALOGPS logP 1 Chemaxon logS -0.86 ALOGPS pKa (Strongest Acidic) 13.2 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 47.38 m3·mol-1 Chemaxon Polarizability 16.89 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9962 Blood Brain Barrier + 0.6631 Caco-2 permeable + 0.7665 P-glycoprotein substrate Non-substrate 0.5726 P-glycoprotein inhibitor I Non-inhibitor 0.8435 P-glycoprotein inhibitor II Non-inhibitor 0.9626 Renal organic cation transporter Non-inhibitor 0.8885 CYP450 2C9 substrate Non-substrate 0.7759 CYP450 2D6 substrate Non-substrate 0.8874 CYP450 3A4 substrate Non-substrate 0.6522 CYP450 1A2 substrate Inhibitor 0.9059 CYP450 2C9 inhibitor Inhibitor 0.7456 CYP450 2D6 inhibitor Non-inhibitor 0.7733 CYP450 2C19 inhibitor Inhibitor 0.5985 CYP450 3A4 inhibitor Non-inhibitor 0.9003 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6726 Ames test AMES toxic 0.9106 Carcinogenicity Non-carcinogens 0.9129 Biodegradation Not ready biodegradable 0.941 Rat acute toxicity 2.1399 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9376 hERG inhibition (predictor II) Non-inhibitor 0.7612
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.95734 predictedDeepCCS 1.0 (2019) [M+H]+ 138.09657 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.97057 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis-naphthalene dihydrodiol.
- Specific Function
- 2 iron, 2 sulfur cluster binding
- Gene Name
- ndoB
- Uniprot ID
- P0A110
- Uniprot Name
- Naphthalene 1,2-dioxygenase subunit alpha
- Molecular Weight
- 49607.19 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsNaphthalene 1,2-dioxygenase subunit beta
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Naphthalene 1,2-dioxygenase activity
- Specific Function
- Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis-naphthalene dihydrodiol....
- Gene Name
- ndoC
- Uniprot ID
- P0A112
- Uniprot Name
- Naphthalene 1,2-dioxygenase subunit beta
- Molecular Weight
- 22934.935 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52