NAV

(1R)-3-chloro-1-phenylpropan-1-ol

Identification

Generic Name
(1R)-3-chloro-1-phenylpropan-1-ol
DrugBank Accession Number
DB06934
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 170.636
Monoisotopic: 170.049842681
Chemical Formula
C9H11ClO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Secondary alcohols / Organochlorides / Hydrocarbon derivatives / Aromatic alcohols / Alkyl chlorides
Substituents
Alcohol / Alkyl chloride / Alkyl halide / Aromatic alcohol / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organochloride / Organohalogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4GCY8M2PYD
CAS number
Not Available
InChI Key
JZFUHAGLMZWKTF-SECBINFHSA-N
InChI
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1
IUPAC Name
(1R)-3-chloro-1-phenylpropan-1-ol
SMILES
[H][C@@](O)(CCCl)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
642409
PubChem Substance
99443405
ChemSpider
557611
ZINC
ZINC000000160290
PDBe Ligand
269
PDB Entries
2rbs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.12 mg/mLALOGPS
logP2.28ALOGPS
logP1.99Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.44Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.75 m3·mol-1Chemaxon
Polarizability17.96 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9696
Caco-2 permeable+0.8094
P-glycoprotein substrateNon-substrate0.7947
P-glycoprotein inhibitor INon-inhibitor0.9437
P-glycoprotein inhibitor IINon-inhibitor0.9724
Renal organic cation transporterNon-inhibitor0.8005
CYP450 2C9 substrateNon-substrate0.794
CYP450 2D6 substrateNon-substrate0.8482
CYP450 3A4 substrateNon-substrate0.6842
CYP450 1A2 substrateInhibitor0.7025
CYP450 2C9 inhibitorNon-inhibitor0.839
CYP450 2D6 inhibitorNon-inhibitor0.8363
CYP450 2C19 inhibitorNon-inhibitor0.6005
CYP450 3A4 inhibitorNon-inhibitor0.8648
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8605
Ames testAMES toxic0.5561
CarcinogenicityNon-carcinogens0.6357
BiodegradationReady biodegradable0.7177
Rat acute toxicity2.4060 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7646
hERG inhibition (predictor II)Non-inhibitor0.9093
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6r-9800000000-ae3df0670bbdddba9786
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fdo-9600000000-c49721bf8a18ce943c32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9600000000-48f7b162c075c5587a17
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-9600000000-e4531d3b5767b354a19e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-3909abb58553b5f2a784
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-426f46171b3022c6340f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-3900000000-587eda34cd6981566523
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.95851
predicted
DeepCCS 1.0 (2019)
[M+H]+135.35283
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.61327
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 Da
References
  1. 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 21:17 / Updated at June 12, 2020 16:52