|
Details of : Indole-3-Acetic Acid
Canonical Smiles : C1=Cc=C2C(=C1)C(=Cn2)Cc(=O)O
Inchi Key : Seovtrfcigrimh-Uhfffaoysa-N
IUPAC : 2-(1H-Indol-3-Yl)Acetic Acid
Pubchem ID : 802
Smiles : O=C(O)Cc1c[nH]c2ccccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 175.06
Volume : 179.798
Density : 0.974
nHA : 3
nHD : 2
nRot : 2
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 0
TPSA : 53.09
logS : -2.107
logP: 1.762
logD7.4 : 1.832
ABSORPTION
Caco-2 Permeability : -4.501
MDCK Permeability : 0.0000145658
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.005
F30% : 0.008
DISTRIBUTION
PPB : 0.791481
VD : 0.251
BBB Penetration : 0.324
Fu : 0.125006
METABOLISM
CYP 1A2 inhibitor : 0.156
CYP 1A2 substrate : 0.156
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.088
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.536
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.119
|
|
MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 1.729
Fsp : 0.1
MCE-18 : 10
NPscore : -0.105
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.198
DILI : 0.951
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.668
FDAMDD : 0.029
Skin Sensitization : 0.5
Carcinogencity : 0.134
Eye Corrosion : 0.099
Eye Irritation : 0.921
Respiratory Toxicity : 0.281
Bioconcentration Factor : 0.311
IGC50 : 2.54
LC50FM : 3.308
LC50DM : 4.108
NR-AR : 0.012
NR-AR-LBD: 0.004
NR-AhR : 0.874
NR-Aromatase : 0.013
NR-ER : 0.073
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.969
SR-ARE : 0.158
SR-ATAD5 : 0.009
SR-HSE : 0.029
SR-MMP : 0.027
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.532
t1/2 : 0.92
|
|