Canonical Smiles : CC(C(=O)O)O
Inchi Key : JVTAAEKCZFNVCJ-UHFFFAOYSA-N
IUPAC : 2-hydroxypropanoic acid
Pubchem ID : 612
Smiles : CC(C(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 90.03
Volume : 84.179
Density : 1.07
nHA : 3
nHD : 2
nRot : 1
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 57.53
logS : 0.395
logP: -1.047
logD7.4 : -1.413
ABSORPTION
Caco-2 Permeability : -4.931
MDCK Permeability : 0.00352008
Pgp-inhibitor : 0.001
Pgp-substrate : 0.539
HIA : 0.008
F20% : 0.034
F30% : 0.009
DISTRIBUTION
PPB : 0.126666
VD : 0.703
BBB Penetration : 0.229
Fu : 0.841271
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.248
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.503
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.191
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.061
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 2.478
Fsp : 0.667
MCE-18 : 0
NPscore : 0.614
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 : 0.012
H-HT : 0.406
DILI : 0.14
AMES Toxicity : 0.307
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.607
Skin Sensitization : 0.783
Carcinogencity : 0.107
Eye Corrosion : 0.36
Eye Irritation : 0.994
Respiratory Toxicity : 0.103
Bioconcentration Factor : 0.233
IGC50 : 0.6
LC50FM : 3.656
LC50DM : 1.557
NR-AR : 0.021
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.173
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.003
SR-ARE : 0.017
SR-ATAD5 : 0.006
SR-HSE : 0.005
SR-MMP : 0.005
SR-p53 : 0.003
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 : 2.497
t1/2 : 0.88
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