Canonical Smiles : C(C(C(=O)O)O)(C(=O)O)O
Inchi Key : FEWJPZIEWOKRBE-LWMBPPNESA-N
IUPAC : (2S,3S)-2,3-dihydroxybutanedioic acid
Pubchem ID : 439655
Smiles : O=C(C(=O)C(O)O)C(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.02
Volume : 125.209
Density : 1.198
nHA : 6
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 115.06
logS : -0.439
logP: -1.786
logD7.4 : -1.578
ABSORPTION
Caco-2 Permeability : -5.677
MDCK Permeability : 0.00882977
Pgp-inhibitor : 0
Pgp-substrate : 0.058
HIA : 0.7
F20% : 0.959
F30% : 0.998
DISTRIBUTION
PPB : 0.143445
VD : 0.268
BBB Penetration : 0.662
Fu : 0.786503
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.077
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.044
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.248
SAscore : 3.397
Fsp : 0.5
MCE-18 : 0
NPscore : 0.284
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.047
DILI : 0.455
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.008
Skin Sensitization : 0.741
Carcinogencity : 0.005
Eye Corrosion : 0.005
Eye Irritation : 0.991
Respiratory Toxicity : 0.888
Bioconcentration Factor : 0.065
IGC50 : 0.586
LC50FM : 4.228
LC50DM : 1.59
NR-AR : 0.047
NR-AR-LBD: 0.014
NR-AhR : 0.003
NR-Aromatase : 0.005
NR-ER : 0.116
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.003
SR-ARE : 0.076
SR-ATAD5 : 0.008
SR-HSE : 0.004
SR-MMP : 0.007
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.498
t1/2 : 0.775
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