Canonical Smiles : COC1CC23C(=CC(=O)N2CCC4=CC(=C(C=C34)OC)OC)C=C1
Inchi Key : AUDDBHVKKYSXKU-LIRRHRJNSA-N
IUPAC : (2R,13bS)-2,11,12-trimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one
Pubchem ID : 11034782
Smiles : COC1=CC=C2CC(=O)N3CCc4cc(OC)c(OC)cc4C23C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.15
Volume : 333.293
Density : 0.982
nHA : 5
nHD : 0
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 1
TPSA : 48
logS : -3.452
logP: 2.02
logD7.4 : 2.431
ABSORPTION
Caco-2 Permeability : -4.954
MDCK Permeability : 0.0000245905
Pgp-inhibitor : 0.991
Pgp-substrate : 0.014
HIA : 0.006
F20% : 0.852
F30% : 0.655
DISTRIBUTION
PPB : 0.907383
VD : 0.903
BBB Penetration : 0.951
Fu : 0.129882
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.393
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.364
CYP 2C9 substrate : 0.711
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.848
CYP 3A4 inhibitor : 0.443
CYP 3A4 substrate : 0.935
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MEDICINAL CHEMISTRY
QED : 0.856
SAscore : 4.018
Fsp : 0.421
MCE-18 : 100.519
NPscore : 1.23
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 : 0.012
H-HT : 0.873
DILI : 0.241
AMES Toxicity : 0.169
Rat Oral Acute Toxicity : 0.304
FDAMDD : 0.726
Skin Sensitization : 0.755
Carcinogencity : 0.818
Eye Corrosion : 0.004
Eye Irritation : 0.056
Respiratory Toxicity : 0.344
Bioconcentration Factor : 0.507
IGC50 : 2.634
LC50FM : 3.489
LC50DM : 3.901
NR-AR : 0.016
NR-AR-LBD: 0.009
NR-AhR : 0.385
NR-Aromatase : 0.015
NR-ER : 0.141
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.433
SR-ATAD5 : 0.01
SR-HSE : 0.006
SR-MMP : 0.046
SR-p53 : 0.048
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.01
t1/2 : 0.722
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