Canonical Smiles : C(C(C(C(=O)O)O)O)O
Inchi Key : JPIJQSOTBSSVTP-STHAYSLISA-N
IUPAC : (2R,3S)-2,3,4-trihydroxybutanoic acid
Pubchem ID : 5460407
Smiles : C(C(C(C(=O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.04
Volume : 119.055
Density : 1.143
nHA : 5
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 97.99
logS : -0.183
logP: -1.876
logD7.4 : -1.968
ABSORPTION
Caco-2 Permeability : -5.285
MDCK Permeability : 0.0071383
Pgp-inhibitor : 0.003
Pgp-substrate : 0.139
HIA : 0.08
F20% : 0.805
F30% : 0.767
DISTRIBUTION
PPB : 0.096594
VD : 1.004
BBB Penetration : 0.451
Fu : 0.844211
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.314
SAscore : 3.638
Fsp : 0.75
MCE-18 : 3
NPscore : 1.323
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 : 0.01
H-HT : 0.1
DILI : 0.772
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.066
Skin Sensitization : 0.385
Carcinogencity : 0.031
Eye Corrosion : 0.004
Eye Irritation : 0.791
Respiratory Toxicity : 0.106
Bioconcentration Factor : -0.026
IGC50 : 0.42
LC50FM : 3.557
LC50DM : 1.343
NR-AR : 0.014
NR-AR-LBD: 0.007
NR-AhR : 0.004
NR-Aromatase : 0.003
NR-ER : 0.105
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.003
SR-ARE : 0.011
SR-ATAD5 : 0.007
SR-HSE : 0.003
SR-MMP : 0.01
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 : 1.381
t1/2 : 0.873
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