Canonical Smiles : COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Inchi Key : MXTLAHSTUOXGQF-UHFFFAOYSA-O
IUPAC : 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Pubchem ID : 72323
Smiles : COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
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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 : -5.308
logP: 3.526
logD7.4 : 3.479
ABSORPTION
Caco-2 Permeability : -5.105
MDCK Permeability : 0.0000187954
Pgp-inhibitor : 0.009
Pgp-substrate : 0.999
HIA : 0.015
F20% : 0.387
F30% : 0.694
DISTRIBUTION
PPB : 0.856705
VD : 1.047
BBB Penetration : 0.787
Fu : 0.0758726
METABOLISM
CYP 1A2 inhibitor : 0.425
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.724
CYP 2D6 inhibitor : 0.444
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.384
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MEDICINAL CHEMISTRY
QED : 0.746
SAscore : 2.74
Fsp : 0.25
MCE-18 : 47.52
NPscore : 1.465
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 : 0.281
H-HT : 0.097
DILI : 0.576
AMES Toxicity : 0.307
Rat Oral Acute Toxicity : 0.156
FDAMDD : 0.815
Skin Sensitization : 0.916
Carcinogencity : 0.102
Eye Corrosion : 0.003
Eye Irritation : 0.061
Respiratory Toxicity : 0.876
Bioconcentration Factor : 2.704
IGC50 : 4.55
LC50FM : 5.393
LC50DM : 6.586
NR-AR : 0.123
NR-AR-LBD: 0.12
NR-AhR : 0.935
NR-Aromatase : 0.853
NR-ER : 0.201
NR-ER-LBD : 0.787
NR-PPAR-gamma : 0.01
SR-ARE : 0.908
SR-ATAD5 : 0.638
SR-HSE : 0.755
SR-MMP : 0.922
SR-p53 : 0.875
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 : 10.517
t1/2 : 0.497
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