4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

Identification

Name
4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
Accession Number
DB07353
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 210.2728
Monoisotopic: 210.13682783
Chemical Formula
C11H18N2O2
InChI Key
VTBBVHAOBBELOH-KOLCDFICSA-N
InChI
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
IUPAC Name
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
SMILES
[H][C@](N)(O)CC[C@@]([H])(N)CC1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
46937065
PubChem Substance
99443824
ChemSpider
25056663
ZINC
ZINC000034930550
PDBe Ligand
AHT

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.17 mg/mLALOGPS
logP-0.82ALOGPS
logP-0.14ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area92.5 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.54 m3·mol-1ChemAxon
Polarizability23.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9518
Blood Brain Barrier+0.9407
Caco-2 permeable-0.5638
P-glycoprotein substrateNon-substrate0.6481
P-glycoprotein inhibitor INon-inhibitor0.9754
P-glycoprotein inhibitor IINon-inhibitor0.9929
Renal organic cation transporterNon-inhibitor0.8331
CYP450 2C9 substrateNon-substrate0.8203
CYP450 2D6 substrateNon-substrate0.6187
CYP450 3A4 substrateNon-substrate0.668
CYP450 1A2 substrateNon-inhibitor0.8647
CYP450 2C9 inhibitorNon-inhibitor0.8565
CYP450 2D6 inhibitorNon-inhibitor0.8785
CYP450 2C19 inhibitorNon-inhibitor0.8011
CYP450 3A4 inhibitorNon-inhibitor0.8512
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8221
Ames testNon AMES toxic0.8133
CarcinogenicityNon-carcinogens0.9026
BiodegradationNot ready biodegradable0.555
Rat acute toxicity2.0801 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9531
hERG inhibition (predictor II)Non-inhibitor0.9263
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Hemiaminals / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amphetamine or derivatives / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aralkylamine / Hemiaminal / Alkanolamine / Organopnictogen compound / Primary amine / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on March 01, 2020 19:56

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