Canonical Smiles : C(C(C(=O)O)O)C(=O)O
Inchi Key : BJEPYKJPYRNKOW-UHFFFAOYSA-N
IUPAC : 2-hydroxybutanedioic acid
Pubchem ID : 525
Smiles : O=C(O)C(=O)CC(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.02
Volume : 116.419
Density : 1.151
nHA : 5
nHD : 3
nRot : 3
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 94.83
logS : 0.114
logP: -1.688
logD7.4 : -1.459
ABSORPTION
Caco-2 Permeability : -5.967
MDCK Permeability : 0.00749337
Pgp-inhibitor : 0
Pgp-substrate : 0.066
HIA : 0.969
F20% : 0.993
F30% : 0.999
DISTRIBUTION
PPB : 0.168223
VD : 0.278
BBB Penetration : 0.642
Fu : 0.760287
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.392
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.317
SAscore : 2.893
Fsp : 0.5
MCE-18 : 0
NPscore : 0.81
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.16
DILI : 0.413
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.011
Skin Sensitization : 0.264
Carcinogencity : 0.013
Eye Corrosion : 0.019
Eye Irritation : 0.985
Respiratory Toxicity : 0.394
Bioconcentration Factor : -0.047
IGC50 : 2.125
LC50FM : 2.579
LC50DM : 1.345
NR-AR : 0.015
NR-AR-LBD: 0.005
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.124
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.057
SR-ATAD5 : 0.005
SR-HSE : 0.004
SR-MMP : 0.006
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.028
t1/2 : 0.852
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