Canonical Smiles : Coc1=C(C2=C[N+]3=C(C=C2C=C1)C4=Cc(=C(C=C4Cc3)Oc)O)Oc
Inchi Key : Yyfofdhqviodoq-Uhfffaoysa-O
IUPAC : 3,9,10-Trimethoxy-5,6-Dihydroisoquinolino[2,1-B]Isoquinolin-7-Ium-2-Ol
Pubchem ID : 72310
Smiles : COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.14
Volume : 346.635
Density : 0.975
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 18
nHet: 5
fChar : 1
nRig : 21
Flexibility : 0.143
Stereo Centers : 0
TPSA : 51.8
logS : -5.362
logP: 3.467
logD7.4 : 3.475
ABSORPTION
Caco-2 Permeability : -5.09
MDCK Permeability : 0.0000192308
Pgp-inhibitor : 0.009
Pgp-substrate : 0.999
HIA : 0.015
F20% : 0.398
F30% : 0.673
DISTRIBUTION
PPB : 0.855564
VD : 1.048
BBB Penetration : 0.778
Fu : 0.077492
METABOLISM
CYP 1A2 inhibitor : 0.407
CYP 1A2 substrate : 0.952
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.842
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.724
CYP 2D6 inhibitor : 0.44
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.387
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MEDICINAL CHEMISTRY
QED : 0.746
SAscore : 2.737
Fsp : 0.25
MCE-18 : 47.52
NPscore : 1.487
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.295
H-HT : 0.097
DILI : 0.565
AMES Toxicity : 0.314
Rat Oral Acute Toxicity : 0.153
FDAMDD : 0.803
Skin Sensitization : 0.915
Carcinogencity : 0.1
Eye Corrosion : 0.003
Eye Irritation : 0.065
Respiratory Toxicity : 0.88
Bioconcentration Factor : 2.694
IGC50 : 4.545
LC50FM : 5.392
LC50DM : 6.584
NR-AR : 0.153
NR-AR-LBD: 0.12
NR-AhR : 0.941
NR-Aromatase : 0.851
NR-ER : 0.209
NR-ER-LBD : 0.773
NR-PPAR-gamma : 0.01
SR-ARE : 0.907
SR-ATAD5 : 0.633
SR-HSE : 0.746
SR-MMP : 0.919
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.533
t1/2 : 0.451
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