Canonical Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Inchi Key : XCUCMLUTCAKSOZ-FIRIVFDPSA-N
IUPAC : 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Pubchem ID : 160644
Smiles : COc1cc2c(cc1OC)C(Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)C4Cc3ccc(O)cc3)c1)N(C)CC2
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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 : -2.956
logP: 4.467
logD7.4 : 4.026
ABSORPTION
Caco-2 Permeability : -5.598
MDCK Permeability : 0.000016366
Pgp-inhibitor : 0.997
Pgp-substrate : 0.011
HIA : 0.005
F20% : 0.9
F30% : 0.968
DISTRIBUTION
PPB : 0.886885
VD : 1.345
BBB Penetration : 0.174
Fu : 0.0734744
METABOLISM
CYP 1A2 inhibitor : 0.057
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.614
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.967
CYP 3A4 inhibitor : 0.057
CYP 3A4 substrate : 0.952
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MEDICINAL CHEMISTRY
QED : 0.224
SAscore : 3.654
Fsp : 0.351
MCE-18 : 113.4
NPscore : 0.674
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.948
H-HT : 0.078
DILI : 0.286
AMES Toxicity : 0.082
Rat Oral Acute Toxicity : 0.195
FDAMDD : 0.942
Skin Sensitization : 0.903
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.442
Bioconcentration Factor : 1.342
IGC50 : 5.384
LC50FM : 6.751
LC50DM : 7.214
NR-AR : 0.665
NR-AR-LBD: 0.012
NR-AhR : 0.456
NR-Aromatase : 0.474
NR-ER : 0.217
NR-ER-LBD : 0.089
NR-PPAR-gamma : 0.008
SR-ARE : 0.559
SR-ATAD5 : 0.113
SR-HSE : 0.022
SR-MMP : 0.745
SR-p53 : 0.834
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 : 12.244
t1/2 : 0.712
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