Canonical Smiles : COC1=C(C=C2C(=C1)CCN3C24CCC(=O)C=C4CC3)OC
Inchi Key : NIQINAVVTMAKSX-SFHVURJKSA-N
IUPAC : (13bS)-11,12-dimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one
Pubchem ID : 14414965
Smiles : COC1=C(C=C2C(=C1)CCN3C24CCC(=O)C=C4CC3)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.15
Volume : 309.844
Density : 0.965
nHA : 4
nHD : 0
nRot : 2
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 1
TPSA : 38.77
logS : -2.901
logP: 2.027
logD7.4 : 1.925
ABSORPTION
Caco-2 Permeability : -4.927
MDCK Permeability : 0.0000210318
Pgp-inhibitor : 0.964
Pgp-substrate : 0.153
HIA : 0.003
F20% : 0.069
F30% : 0.017
DISTRIBUTION
PPB : 0.574889
VD : 1.711
BBB Penetration : 0.996
Fu : 0.326404
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.259
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.705
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.933
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MEDICINAL CHEMISTRY
QED : 0.841
SAscore : 3.695
Fsp : 0.5
MCE-18 : 99.407
NPscore : 1.393
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 : 0.037
H-HT : 0.532
DILI : 0.072
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.921
Skin Sensitization : 0.033
Carcinogencity : 0.871
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.913
Bioconcentration Factor : 0.333
IGC50 : 2.308
LC50FM : 2.989
LC50DM : 3.477
NR-AR : 0.07
NR-AR-LBD: 0.097
NR-AhR : 0.738
NR-Aromatase : 0.35
NR-ER : 0.165
NR-ER-LBD : 0.283
NR-PPAR-gamma : 0.007
SR-ARE : 0.165
SR-ATAD5 : 0.021
SR-HSE : 0.008
SR-MMP : 0.023
SR-p53 : 0.11
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.618
t1/2 : 0.841
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