Canonical Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Inchi Key : MIBATSHDJRIUJK-ROJLCIKYSA-N
IUPAC : 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Pubchem ID : 159654
Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 624.32
Volume : 657.563
Density : 0.949
nHA : 8
nHD : 1
nRot : 10
nRing : 6
Max Ring : 10
nHet: 8
fChar : 0
nRig : 34
Flexibility : 0.294
Stereo Centers : 2
TPSA : 72.86
logS : -3.681
logP: 5.019
logD7.4 : 4.191
ABSORPTION
Caco-2 Permeability : -5.654
MDCK Permeability : 0.0000218274
Pgp-inhibitor : 1
Pgp-substrate : 0.016
HIA : 0.004
F20% : 0.877
F30% : 0.955
DISTRIBUTION
PPB : 0.884035
VD : 1.364
BBB Penetration : 0.411
Fu : 0.0635626
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.981
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.981
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.624
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.974
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.957
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MEDICINAL CHEMISTRY
QED : 0.208
SAscore : 3.622
Fsp : 0.368
MCE-18 : 113.077
NPscore : 0.547
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.983
H-HT : 0.094
DILI : 0.683
AMES Toxicity : 0.082
Rat Oral Acute Toxicity : 0.201
FDAMDD : 0.938
Skin Sensitization : 0.726
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.546
Bioconcentration Factor : 1.258
IGC50 : 5.341
LC50FM : 6.973
LC50DM : 7.394
NR-AR : 0.664
NR-AR-LBD: 0.013
NR-AhR : 0.35
NR-Aromatase : 0.497
NR-ER : 0.158
NR-ER-LBD : 0.089
NR-PPAR-gamma : 0.007
SR-ARE : 0.624
SR-ATAD5 : 0.076
SR-HSE : 0.004
SR-MMP : 0.663
SR-p53 : 0.773
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.671
t1/2 : 0.432
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