Canonical Smiles : Coc1=C(C=Cc(=C1)Ccn=Cc=C2Cc(Nc(=C2)C(=O)[O-])C(=O)[O-])O
Inchi Key : Sbhosqznrdxqax-Rscaptsmsa-L
IUPAC : (2S,4E)-4-[2-[2-(4-Hydroxy-3-Methoxyphenyl)Ethylimino]Ethylidene]-2,3-Dihydro-1H-Pyridine-2,6-Dicarboxylate
Pubchem ID : 135926572
Smiles : COc1cc(CCN=CCc2cc(C(=O)O)nc(C(O)O)c2)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.13
Volume : 356.414
Density : 1.01
nHA : 8
nHD : 4
nRot : 8
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 14
Flexibility : 0.571
Stereo Centers : 0
TPSA : 132.47
logS : -2.552
logP: 1.06
logD7.4 : 0.918
ABSORPTION
Caco-2 Permeability : -5.53
MDCK Permeability : 0.00000538669
Pgp-inhibitor : 0.001
Pgp-substrate : 0.661
HIA : 0.62
F20% : 0.965
F30% : 0.999
DISTRIBUTION
PPB : 0.876571
VD : 0.496
BBB Penetration : 0.101
Fu : 0.100694
METABOLISM
CYP 1A2 inhibitor : 0.14
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.124
CYP 2D6 inhibitor : 0.087
CYP 2D6 substrate : 0.198
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.081
|
|
MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 2.994
Fsp : 0.278
MCE-18 : 14
NPscore : 0.594
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.672
DILI : 0.97
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.933
Skin Sensitization : 0.065
Carcinogencity : 0.103
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.946
Bioconcentration Factor : 0.054
IGC50 : 1.151
LC50FM : 2.62
LC50DM : 3.086
NR-AR : 0.249
NR-AR-LBD: 0.028
NR-AhR : 0.11
NR-Aromatase : 0.025
NR-ER : 0.287
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.06
SR-ARE : 0.071
SR-ATAD5 : 0.034
SR-HSE : 0.019
SR-MMP : 0.109
SR-p53 : 0.203
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.49
t1/2 : 0.927
|