Canonical Smiles : Cn(C)Cc1=Cnc2=Cc=Cc=C21
Inchi Key : Ocdgbsuvyyvkqz-Uhfffaoysa-N
IUPAC : 1-(1H-Indol-3-Yl)-N,N-Dimethylmethanamine
Pubchem ID : 6890
Smiles : CN(C)Cc1c[nH]c2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.12
Volume : 193.147
Density : 0.901
nHA : 2
nHD : 1
nRot : 2
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 0
TPSA : 19.03
logS : -1.178
logP: 1.943
logD7.4 : 1.531
ABSORPTION
Caco-2 Permeability : -4.44
MDCK Permeability : 0.0000112459
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.005
F20% : 0.009
F30% : 0.018
DISTRIBUTION
PPB : 0.269529
VD : 2.704
BBB Penetration : 0.988
Fu : 0.67875
METABOLISM
CYP 1A2 inhibitor : 0.446
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.648
CYP 2D6 inhibitor : 0.963
CYP 2D6 substrate : 0.93
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.291
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MEDICINAL CHEMISTRY
QED : 0.739
SAscore : 1.837
Fsp : 0.273
MCE-18 : 10
NPscore : -0.762
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 : 0.082
H-HT : 0.433
DILI : 0.822
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.944
FDAMDD : 0.869
Skin Sensitization : 0.862
Carcinogencity : 0.059
Eye Corrosion : 0.757
Eye Irritation : 0.382
Respiratory Toxicity : 0.98
Bioconcentration Factor : 0.773
IGC50 : 3.405
LC50FM : 3.68
LC50DM : 5.238
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.706
NR-Aromatase : 0.151
NR-ER : 0.1
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.003
SR-ARE : 0.076
SR-ATAD5 : 0.006
SR-HSE : 0.581
SR-MMP : 0.088
SR-p53 : 0.007
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 : 2
EXCRETION
CL : 10.459
t1/2 : 0.76
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