Canonical Smiles : C1=Cc=C2C(=C1)C3(C(N2)(O3)O)Cc(=O)O
Inchi Key : Vyrwafhefkcvid-Uhfffaoysa-N
IUPAC : 2-(1A-Hydroxy-2H-Oxireno[2,3-B]Indol-6B-Yl)Acetic Acid
Pubchem ID : 101416188
Smiles : O=C(O)CC12OC1(O)Nc1ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 207.05
Volume : 191.459
Density : 1.081
nHA : 5
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 2
TPSA : 82.09
logS : -2.481
logP: 1.151
logD7.4 : 0.594
ABSORPTION
Caco-2 Permeability : -5.73
MDCK Permeability : 0.0000318415
Pgp-inhibitor : 0
Pgp-substrate : 0.256
HIA : 0.009
F20% : 0.003
F30% : 0.019
DISTRIBUTION
PPB : 0.606066
VD : 0.384
BBB Penetration : 0.336
Fu : 0.336434
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.801
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.221
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.196
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.213
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.596
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 3.946
Fsp : 0.3
MCE-18 : 59.538
NPscore : 1.013
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.132
DILI : 0.924
AMES Toxicity : 0.811
Rat Oral Acute Toxicity : 0.566
FDAMDD : 0.021
Skin Sensitization : 0.409
Carcinogencity : 0.152
Eye Corrosion : 0.004
Eye Irritation : 0.038
Respiratory Toxicity : 0.295
Bioconcentration Factor : 0.008
IGC50 : 2.038
LC50FM : 2.866
LC50DM : 3.387
NR-AR : 0.053
NR-AR-LBD: 0.009
NR-AhR : 0.359
NR-Aromatase : 0.025
NR-ER : 0.238
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.019
SR-ARE : 0.168
SR-ATAD5 : 0.054
SR-HSE : 0.016
SR-MMP : 0.085
SR-p53 : 0.848
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.004
t1/2 : 0.687
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