Canonical Smiles : CN(C)CCC1=CNC2=C1C=C(C=C2)OC
Inchi Key : ZSTKHSQDNIGFLM-UHFFFAOYSA-N
IUPAC : 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
Pubchem ID : 1832
Smiles : COc1ccc2[nH]cc(CCN(C)C)c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.14
Volume : 236.529
Density : 0.922
nHA : 3
nHD : 1
nRot : 4
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.4
Stereo Centers : 0
TPSA : 28.26
logS : -1.88
logP: 2.303
logD7.4 : 1.873
ABSORPTION
Caco-2 Permeability : -4.581
MDCK Permeability : 0.00000861275
Pgp-inhibitor : 0.045
Pgp-substrate : 0.203
HIA : 0.004
F20% : 0.283
F30% : 0.005
DISTRIBUTION
PPB : 0.498433
VD : 2.716
BBB Penetration : 0.994
Fu : 0.546788
METABOLISM
CYP 1A2 inhibitor : 0.351
CYP 1A2 substrate : 0.968
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.847
CYP 2D6 inhibitor : 0.817
CYP 2D6 substrate : 0.947
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.299
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MEDICINAL CHEMISTRY
QED : 0.852
SAscore : 1.954
Fsp : 0.385
MCE-18 : 11
NPscore : -0.326
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 : 0.271
H-HT : 0.696
DILI : 0.462
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.939
FDAMDD : 0.906
Skin Sensitization : 0.909
Carcinogencity : 0.05
Eye Corrosion : 0.059
Eye Irritation : 0.081
Respiratory Toxicity : 0.978
Bioconcentration Factor : 0.84
IGC50 : 3.383
LC50FM : 3.718
LC50DM : 5.975
NR-AR : 0.036
NR-AR-LBD: 0.003
NR-AhR : 0.797
NR-Aromatase : 0.076
NR-ER : 0.092
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.095
SR-ATAD5 : 0.016
SR-HSE : 0.461
SR-MMP : 0.056
SR-p53 : 0.011
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 : 2
EXCRETION
CL : 7.847
t1/2 : 0.684
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