Canonical Smiles : Coc1Cc23C(=Cc(=O)N2C=Cc4=Cc(=C(C=C34)Oc)Oc)C=C1
Inchi Key : Uwgxsubuhqdsfa-Lirrhrjnsa-N
IUPAC : (2R,13Bs)-2,11,12-Trimethoxy-1,2-Dihydroindolo[7A,1-A]Isoquinolin-6-One
Pubchem ID : 11347922
Smiles : COC1=CC=C2CC(=O)N3C=Cc4cc(OC)c(OC)cc4C23C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 325.13
Volume : 330.657
Density : 0.983
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 : -3.99
logP: 2.349
logD7.4 : 2.809
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.0000210013
Pgp-inhibitor : 0.997
Pgp-substrate : 0.045
HIA : 0.018
F20% : 0.889
F30% : 0.964
DISTRIBUTION
PPB : 0.922827
VD : 0.823
BBB Penetration : 0.984
Fu : 0.076737
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.443
CYP 2C19 inhibitor : 0.243
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.359
CYP 2C9 substrate : 0.75
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.7
CYP 3A4 inhibitor : 0.336
CYP 3A4 substrate : 0.938
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MEDICINAL CHEMISTRY
QED : 0.857
SAscore : 4.321
Fsp : 0.316
MCE-18 : 97.52
NPscore : 1.284
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 : 0.003
H-HT : 0.907
DILI : 0.453
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.322
FDAMDD : 0.21
Skin Sensitization : 0.702
Carcinogencity : 0.859
Eye Corrosion : 0.007
Eye Irritation : 0.094
Respiratory Toxicity : 0.91
Bioconcentration Factor : 0.526
IGC50 : 2.834
LC50FM : 3.81
LC50DM : 3.748
NR-AR : 0.472
NR-AR-LBD: 0.031
NR-AhR : 0.836
NR-Aromatase : 0.08
NR-ER : 0.126
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.007
SR-ARE : 0.532
SR-ATAD5 : 0.253
SR-HSE : 0.142
SR-MMP : 0.43
SR-p53 : 0.535
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 : 0
EXCRETION
CL : 8.314
t1/2 : 0.772
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