Canonical Smiles : Cn(C)Ccc1=Cnc2=C1C=C(C=C2)O
Inchi Key : Vttongprpxsutj-Uhfffaoysa-N
IUPAC : 3-[2-(Dimethylamino)Ethyl]-1H-Indol-5-Ol
Pubchem ID : 10257
Smiles : CN(C)CCc1c[nH]c2ccc(O)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.13
Volume : 219.233
Density : 0.931
nHA : 3
nHD : 2
nRot : 3
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 0
TPSA : 39.26
logS : -1.491
logP: 1.612
logD7.4 : 1.062
ABSORPTION
Caco-2 Permeability : -4.609
MDCK Permeability : 0.0000063499
Pgp-inhibitor : 0.001
Pgp-substrate : 0.05
HIA : 0.006
F20% : 0.785
F30% : 0.061
DISTRIBUTION
PPB : 0.337345
VD : 2.126
BBB Penetration : 0.989
Fu : 0.685598
METABOLISM
CYP 1A2 inhibitor : 0.145
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.595
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.866
CYP 2D6 inhibitor : 0.656
CYP 2D6 substrate : 0.935
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.161
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MEDICINAL CHEMISTRY
QED : 0.802
SAscore : 2.125
Fsp : 0.333
MCE-18 : 11
NPscore : 0.194
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.127
H-HT : 0.293
DILI : 0.076
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.929
FDAMDD : 0.905
Skin Sensitization : 0.923
Carcinogencity : 0.066
Eye Corrosion : 0.046
Eye Irritation : 0.106
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.448
IGC50 : 3.633
LC50FM : 3.574
LC50DM : 5.43
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.88
NR-Aromatase : 0.048
NR-ER : 0.075
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.003
SR-ARE : 0.136
SR-ATAD5 : 0.01
SR-HSE : 0.853
SR-MMP : 0.382
SR-p53 : 0.057
Acute/Aquatic Toxicity Rule : 0
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 : 8.603
t1/2 : 0.847
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