Canonical Smiles : CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O
Inchi Key : HTSOYRHMEMWMRT-UHFFFAOYSA-N
IUPAC : 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Pubchem ID : 21817819
Smiles : COc1cc2c(cc1O)CCN(C)C2Cc1ccc(O)cc1
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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 : -1.781
logP: 2.188
logD7.4 : 2.78
ABSORPTION
Caco-2 Permeability : -4.61
MDCK Permeability : 0.0000128034
Pgp-inhibitor : 0.013
Pgp-substrate : 0.109
HIA : 0.006
F20% : 0.925
F30% : 0.199
DISTRIBUTION
PPB : 0.678139
VD : 2.12
BBB Penetration : 0.972
Fu : 0.244467
METABOLISM
CYP 1A2 inhibitor : 0.239
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.187
CYP 2C19 substrate : 0.865
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.793
CYP 2D6 inhibitor : 0.672
CYP 2D6 substrate : 0.93
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.862
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MEDICINAL CHEMISTRY
QED : 0.915
SAscore : 2.706
Fsp : 0.333
MCE-18 : 55.25
NPscore : 1.166
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 : 0.586
H-HT : 0.177
DILI : 0.046
AMES Toxicity : 0.298
Rat Oral Acute Toxicity : 0.576
FDAMDD : 0.91
Skin Sensitization : 0.918
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.688
Bioconcentration Factor : 1.255
IGC50 : 4.724
LC50FM : 4.738
LC50DM : 5.881
NR-AR : 0.115
NR-AR-LBD: 0.005
NR-AhR : 0.613
NR-Aromatase : 0.009
NR-ER : 0.13
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.003
SR-ARE : 0.319
SR-ATAD5 : 0.054
SR-HSE : 0.253
SR-MMP : 0.394
SR-p53 : 0.643
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 : 17.075
t1/2 : 0.876
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