Canonical Smiles : CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Inchi Key : PEIBIXYUYBVLDS-UHFFFAOYSA-N
IUPAC : ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Pubchem ID : 261166
Smiles : CCOC(O)c1c(C)c(O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.19
Volume : 464.517
Density : 0.986
nHA : 8
nHD : 2
nRot : 9
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.529
Stereo Centers : 1
TPSA : 95.84
logS : -4.601
logP: 3.044
logD7.4 : 3.002
ABSORPTION
Caco-2 Permeability : -4.964
MDCK Permeability : 0.0000335909
Pgp-inhibitor : 0.876
Pgp-substrate : 0.804
HIA : 0.011
F20% : 0.021
F30% : 0.209
DISTRIBUTION
PPB : 0.794425
VD : 0.727
BBB Penetration : 0.021
Fu : 0.175014
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.985
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.821
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.751
|
|
MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 3.149
Fsp : 0.36
MCE-18 : 44
NPscore : 0.582
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.088
H-HT : 0.065
DILI : 0.351
AMES Toxicity : 0.116
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.197
Skin Sensitization : 0.459
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.495
Bioconcentration Factor : 2.474
IGC50 : 4.551
LC50FM : 6.028
LC50DM : 6.952
NR-AR : 0.206
NR-AR-LBD: 0.109
NR-AhR : 0.956
NR-Aromatase : 0.897
NR-ER : 0.081
NR-ER-LBD : 0.657
NR-PPAR-gamma : 0.511
SR-ARE : 0.866
SR-ATAD5 : 0.858
SR-HSE : 0.569
SR-MMP : 0.943
SR-p53 : 0.979
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.756
t1/2 : 0.742
|