Canonical Smiles : Coc1=C(C2=C[N+]3=C(C=C2C=C1)C4=Cc(=C(C=C4Cc3)Oc)Oc)Oc
Inchi Key : Qucqeucgkktebi-Uhfffaoysa-N
IUPAC : 2,3,9,10-Tetramethoxy-5,6-Dihydroisoquinolino[2,1-B]Isoquinolin-7-Ium
Pubchem ID : 19009
Smiles : COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.15
Volume : 363.931
Density : 0.968
nHA : 5
nHD : 0
nRot : 4
nRing : 4
Max Ring : 18
nHet: 5
fChar : 1
nRig : 21
Flexibility : 0.19
Stereo Centers : 0
TPSA : 40.8
logS : -5.366
logP: 3.785
logD7.4 : 3.562
ABSORPTION
Caco-2 Permeability : -5.132
MDCK Permeability : 0.0000368212
Pgp-inhibitor : 0.051
Pgp-substrate : 1
HIA : 0.01
F20% : 0.299
F30% : 0.813
DISTRIBUTION
PPB : 0.745699
VD : 1.199
BBB Penetration : 0.923
Fu : 0.0724246
METABOLISM
CYP 1A2 inhibitor : 0.177
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.826
CYP 2D6 inhibitor : 0.241
CYP 2D6 substrate : 0.936
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.723
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MEDICINAL CHEMISTRY
QED : 0.675
SAscore : 2.62
Fsp : 0.286
MCE-18 : 47.259
NPscore : 1.139
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.304
H-HT : 0.094
DILI : 0.809
AMES Toxicity : 0.234
Rat Oral Acute Toxicity : 0.166
FDAMDD : 0.617
Skin Sensitization : 0.882
Carcinogencity : 0.074
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.503
Bioconcentration Factor : 2.806
IGC50 : 4.327
LC50FM : 5.65
LC50DM : 6.656
NR-AR : 0.111
NR-AR-LBD: 0.095
NR-AhR : 0.887
NR-Aromatase : 0.833
NR-ER : 0.057
NR-ER-LBD : 0.484
NR-PPAR-gamma : 0.003
SR-ARE : 0.886
SR-ATAD5 : 0.729
SR-HSE : 0.199
SR-MMP : 0.656
SR-p53 : 0.872
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.265
t1/2 : 0.373
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