Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester

Identification

Generic Name
Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester
DrugBank Accession Number
DB06966
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 298.3575
Monoisotopic: 298.169781242
Chemical Formula
C16H27O3P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULipaseNot AvailablePseudomonas cepacia
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
Medicalerrors
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MMTDYBZZRYOMFD-HNNXBMFYSA-N
InChI
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1
IUPAC Name
hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid
SMILES
CCCCCCP(O)(=O)OC[C@@H](C)CC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
4369426
PubChem Substance
99443437
ChemSpider
3571989
ZINC
ZINC000006273329
PDBe Ligand
2HS
PDB Entries
1ys2

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 Solubility0.0373 mg/mLALOGPS
logP3.86ALOGPS
logP4.27ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.3 m3·mol-1ChemAxon
Polarizability33.62 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9566
Blood Brain Barrier+0.9516
Caco-2 permeable+0.5252
P-glycoprotein substrateSubstrate0.5104
P-glycoprotein inhibitor INon-inhibitor0.7661
P-glycoprotein inhibitor IINon-inhibitor0.961
Renal organic cation transporterNon-inhibitor0.8758
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.8013
CYP450 3A4 substrateNon-substrate0.5733
CYP450 1A2 substrateNon-inhibitor0.8623
CYP450 2C9 inhibitorNon-inhibitor0.8302
CYP450 2D6 inhibitorNon-inhibitor0.8789
CYP450 2C19 inhibitorNon-inhibitor0.8013
CYP450 3A4 inhibitorNon-inhibitor0.7558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8786
Ames testNon AMES toxic0.8162
CarcinogenicityNon-carcinogens0.6005
BiodegradationNot ready biodegradable0.9104
Rat acute toxicity1.8769 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6591
hERG inhibition (predictor II)Non-inhibitor0.5393
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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Kind
Protein
Organism
Pseudomonas cepacia
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Catalyzes the hydrolysis of triglycerides.
Gene Name
lipA
Uniprot ID
P22088
Uniprot Name
Lipase
Molecular Weight
37493.945 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 on September 15, 2010 21:18 / Updated on June 12, 2020 16:52