Canonical Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC
Inchi Key : AJPXZTKPPINUKN-FIRIVFDPSA-N
IUPAC : (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Pubchem ID : 5274591
Smiles : COc1ccc(CC2c3cc(Oc4cc(CC5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 610.3
Volume : 640.267
Density : 0.953
nHA : 8
nHD : 2
nRot : 9
nRing : 6
Max Ring : 10
nHet: 8
fChar : 0
nRig : 34
Flexibility : 0.265
Stereo Centers : 2
TPSA : 83.86
logS : -3.109
logP: 4.739
logD7.4 : 4.106
ABSORPTION
Caco-2 Permeability : -5.601
MDCK Permeability : 0.00001352
Pgp-inhibitor : 0.999
Pgp-substrate : 0.012
HIA : 0.005
F20% : 0.891
F30% : 0.961
DISTRIBUTION
PPB : 0.921418
VD : 1.31
BBB Penetration : 0.257
Fu : 0.0695507
METABOLISM
CYP 1A2 inhibitor : 0.089
CYP 1A2 substrate : 0.978
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.963
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.62
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.971
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.951
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MEDICINAL CHEMISTRY
QED : 0.224
SAscore : 3.663
Fsp : 0.351
MCE-18 : 113.4
NPscore : 0.683
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.967
H-HT : 0.095
DILI : 0.302
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.19
FDAMDD : 0.947
Skin Sensitization : 0.919
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.402
Bioconcentration Factor : 1.149
IGC50 : 5.391
LC50FM : 6.748
LC50DM : 7.258
NR-AR : 0.59
NR-AR-LBD: 0.012
NR-AhR : 0.467
NR-Aromatase : 0.481
NR-ER : 0.192
NR-ER-LBD : 0.128
NR-PPAR-gamma : 0.007
SR-ARE : 0.546
SR-ATAD5 : 0.074
SR-HSE : 0.015
SR-MMP : 0.739
SR-p53 : 0.813
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.065
t1/2 : 0.521
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