Canonical Smiles : Cn1Ccc2=Cc(=C(C=C2C1Cc3=Cc=C(C=C3)O)Oc)Oc
Inchi Key : Zbkfziukxtwqtp-Uhfffaoysa-N
IUPAC : 4-[(6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]Phenol
Pubchem ID : 98348
Smiles : COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 313.17
Volume : 333.059
Density : 0.94
nHA : 4
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 1
TPSA : 41.93
logS : -1.964
logP: 2.483
logD7.4 : 2.942
ABSORPTION
Caco-2 Permeability : -4.559
MDCK Permeability : 0.0000176399
Pgp-inhibitor : 0.051
Pgp-substrate : 0.481
HIA : 0.004
F20% : 0.1
F30% : 0.467
DISTRIBUTION
PPB : 0.675755
VD : 2.296
BBB Penetration : 0.991
Fu : 0.180034
METABOLISM
CYP 1A2 inhibitor : 0.194
CYP 1A2 substrate : 0.959
CYP 2C19 inhibitor : 0.22
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.73
CYP 2D6 inhibitor : 0.758
CYP 2D6 substrate : 0.938
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.92
|
|
MEDICINAL CHEMISTRY
QED : 0.941
SAscore : 2.581
Fsp : 0.368
MCE-18 : 54.923
NPscore : 0.89
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.648
H-HT : 0.223
DILI : 0.117
AMES Toxicity : 0.13
Rat Oral Acute Toxicity : 0.644
FDAMDD : 0.903
Skin Sensitization : 0.617
Carcinogencity : 0.079
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.89
Bioconcentration Factor : 1.759
IGC50 : 4.577
LC50FM : 4.92
LC50DM : 6.268
NR-AR : 0.216
NR-AR-LBD: 0.005
NR-AhR : 0.305
NR-Aromatase : 0.013
NR-ER : 0.117
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.003
SR-ARE : 0.187
SR-ATAD5 : 0.043
SR-HSE : 0.009
SR-MMP : 0.211
SR-p53 : 0.568
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 : 13.196
t1/2 : 0.863
|