Canonical Smiles : COC1CC23C(=CC1=O)CCN2CCC4=CC(=C(C=C34)OC)OC
Inchi Key : GFSAAWPDCQHEAN-UHFFFAOYSA-N
IUPAC : 2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one
Pubchem ID : 73823605
Smiles : COc1cc2c(cc1OC)C13CC(OC)C(=O)C=C1CCN3CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 329.16
Volume : 335.93
Density : 0.98
nHA : 5
nHD : 0
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 2
TPSA : 48
logS : -2.516
logP: 1.754
logD7.4 : 1.563
ABSORPTION
Caco-2 Permeability : -4.788
MDCK Permeability : 0.0000244279
Pgp-inhibitor : 0.994
Pgp-substrate : 0.108
HIA : 0.004
F20% : 0.046
F30% : 0.052
DISTRIBUTION
PPB : 0.533542
VD : 1.513
BBB Penetration : 0.985
Fu : 0.274294
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.651
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.962
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.509
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.761
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.938
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MEDICINAL CHEMISTRY
QED : 0.85
SAscore : 4.18
Fsp : 0.526
MCE-18 : 103.103
NPscore : 1.829
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 : 0.038
H-HT : 0.368
DILI : 0.088
AMES Toxicity : 0.331
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.91
Skin Sensitization : 0.037
Carcinogencity : 0.859
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.934
Bioconcentration Factor : 0.531
IGC50 : 2.952
LC50FM : 3.432
LC50DM : 4.426
NR-AR : 0.062
NR-AR-LBD: 0.078
NR-AhR : 0.796
NR-Aromatase : 0.342
NR-ER : 0.122
NR-ER-LBD : 0.317
NR-PPAR-gamma : 0.007
SR-ARE : 0.143
SR-ATAD5 : 0.049
SR-HSE : 0.011
SR-MMP : 0.032
SR-p53 : 0.332
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.332
t1/2 : 0.728
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