Canonical Smiles : COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)OC
Inchi Key : YUWBVDCNLWYPIU-LZQZEXGQSA-N
IUPAC : (2R,3R,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol
Pubchem ID : 21679848
Smiles : COc1cc2c(cc1OC)C13CC(OC)C(O)C=C1CCN3CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 331.18
Volume : 338.566
Density : 0.978
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 3
TPSA : 51.16
logS : -2.143
logP: 1.648
logD7.4 : 1.882
ABSORPTION
Caco-2 Permeability : -4.588
MDCK Permeability : 0.0000139108
Pgp-inhibitor : 0.581
Pgp-substrate : 0.915
HIA : 0.013
F20% : 0.311
F30% : 0.013
DISTRIBUTION
PPB : 0.540012
VD : 2.011
BBB Penetration : 0.973
Fu : 0.372147
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.66
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.415
CYP 2D6 inhibitor : 0.033
CYP 2D6 substrate : 0.844
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.93
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MEDICINAL CHEMISTRY
QED : 0.857
SAscore : 4.421
Fsp : 0.579
MCE-18 : 104.267
NPscore : 2.156
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.301
DILI : 0.093
AMES Toxicity : 0.54
Rat Oral Acute Toxicity : 0.49
FDAMDD : 0.874
Skin Sensitization : 0.018
Carcinogencity : 0.529
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.95
Bioconcentration Factor : 0.553
IGC50 : 2.368
LC50FM : 3.594
LC50DM : 5.911
NR-AR : 0.401
NR-AR-LBD: 0.014
NR-AhR : 0.806
NR-Aromatase : 0.229
NR-ER : 0.093
NR-ER-LBD : 0.068
NR-PPAR-gamma : 0.005
SR-ARE : 0.17
SR-ATAD5 : 0.017
SR-HSE : 0.029
SR-MMP : 0.09
SR-p53 : 0.272
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 : 0
EXCRETION
CL : 10.219
t1/2 : 0.559
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