Canonical Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
Inchi Key : BOKVLBSSPUTWLV-MRXNPFEDSA-N
IUPAC : (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Pubchem ID : 440595
Smiles : COc1cc2c(cc1O)C(Cc1ccc(O)cc1)N(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.15
Volume : 315.764
Density : 0.947
nHA : 4
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.176
Stereo Centers : 1
TPSA : 52.93
logS : -1.809
logP: 2.186
logD7.4 : 2.787
ABSORPTION
Caco-2 Permeability : -4.603
MDCK Permeability : 0.0000127556
Pgp-inhibitor : 0.013
Pgp-substrate : 0.112
HIA : 0.006
F20% : 0.921
F30% : 0.209
DISTRIBUTION
PPB : 0.675563
VD : 2.116
BBB Penetration : 0.972
Fu : 0.246307
METABOLISM
CYP 1A2 inhibitor : 0.261
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.192
CYP 2C19 substrate : 0.853
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.786
CYP 2D6 inhibitor : 0.678
CYP 2D6 substrate : 0.931
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.855
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MEDICINAL CHEMISTRY
QED : 0.915
SAscore : 2.705
Fsp : 0.333
MCE-18 : 55.25
NPscore : 1.186
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.584
H-HT : 0.174
DILI : 0.046
AMES Toxicity : 0.306
Rat Oral Acute Toxicity : 0.575
FDAMDD : 0.912
Skin Sensitization : 0.917
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.691
Bioconcentration Factor : 1.246
IGC50 : 4.721
LC50FM : 4.751
LC50DM : 5.901
NR-AR : 0.115
NR-AR-LBD: 0.005
NR-AhR : 0.62
NR-Aromatase : 0.009
NR-ER : 0.131
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.003
SR-ARE : 0.326
SR-ATAD5 : 0.056
SR-HSE : 0.251
SR-MMP : 0.383
SR-p53 : 0.638
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 : 17.226
t1/2 : 0.871
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