Canonical Smiles : COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
Inchi Key : BDIVMECULLJBMU-UHFFFAOYSA-N
IUPAC : 2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
Pubchem ID : 622748
Smiles : COc1cc2c(cc1O)CCN1CC=C3C=CC(OC)CC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.15
Volume : 309.844
Density : 0.965
nHA : 4
nHD : 1
nRot : 2
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 2
TPSA : 41.93
logS : -2.166
logP: 1.778
logD7.4 : 2.063
ABSORPTION
Caco-2 Permeability : -4.753
MDCK Permeability : 0.0000266522
Pgp-inhibitor : 0.897
Pgp-substrate : 0.791
HIA : 0.119
F20% : 0.338
F30% : 0.011
DISTRIBUTION
PPB : 0.718236
VD : 2.575
BBB Penetration : 0.997
Fu : 0.139058
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.496
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.708
CYP 2D6 inhibitor : 0.113
CYP 2D6 substrate : 0.71
CYP 3A4 inhibitor : 0.599
CYP 3A4 substrate : 0.936
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MEDICINAL CHEMISTRY
QED : 0.91
SAscore : 4.555
Fsp : 0.444
MCE-18 : 98.154
NPscore : 2.872
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.26
H-HT : 0.597
DILI : 0.053
AMES Toxicity : 0.23
Rat Oral Acute Toxicity : 0.094
FDAMDD : 0.938
Skin Sensitization : 0.863
Carcinogencity : 0.843
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.879
Bioconcentration Factor : 0.394
IGC50 : 2.87
LC50FM : 2.917
LC50DM : 3.73
NR-AR : 0.013
NR-AR-LBD: 0.048
NR-AhR : 0.939
NR-Aromatase : 0.272
NR-ER : 0.095
NR-ER-LBD : 0.245
NR-PPAR-gamma : 0.007
SR-ARE : 0.571
SR-ATAD5 : 0.089
SR-HSE : 0.634
SR-MMP : 0.45
SR-p53 : 0.774
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.165
t1/2 : 0.764
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