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Details of : 2-Hydroxybutanoic acid
Canonical Smiles : CCC(C(=O)O)O
Inchi Key : AFENDNXGAFYKQO-UHFFFAOYSA-N
IUPAC : 2-hydroxybutanoic acid
Pubchem ID : 11266
Smiles : CCC(=O)C(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 104.05
Volume : 101.475
Density : 1.025
nHA : 3
nHD : 2
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 57.53
logS : 0.384
logP: -0.416
logD7.4 : -1.321
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.00208582
Pgp-inhibitor : 0
Pgp-substrate : 0.639
HIA : 0.013
F20% : 0.028
F30% : 0.015
DISTRIBUTION
PPB : 0.208336
VD : 0.778
BBB Penetration : 0.448
Fu : 0.822648
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.273
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.407
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.185
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.22
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.056
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 2.956
Fsp : 0.75
MCE-18 : 0
NPscore : 0.465
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.093
DILI : 0.319
AMES Toxicity : 0.092
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.145
Skin Sensitization : 0.678
Carcinogencity : 0.086
Eye Corrosion : 0.084
Eye Irritation : 0.986
Respiratory Toxicity : 0.266
Bioconcentration Factor : 0.177
IGC50 : 0.841
LC50FM : 3.668
LC50DM : 2.308
NR-AR : 0.032
NR-AR-LBD: 0.004
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.109
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.017
SR-ATAD5 : 0.007
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.312
t1/2 : 0.907
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