Canonical Smiles : Coc1=Cc=C(C=C1)C(Cnc(=O)C=Cc2=Cc=Cc=C2)O
Inchi Key : Qrfdenjatpjokg-Kpkjpenvsa-N
IUPAC : (E)-N-[2-Hydroxy-2-(4-Methoxyphenyl)Ethyl]-3-Phenylprop-2-Enamide
Pubchem ID : 15558419
Smiles : COc1ccc(C(O)CNC(=O)C=Cc2ccccc2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 297.14
Volume : 319.047
Density : 0.931
nHA : 4
nHD : 2
nRot : 7
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 1
TPSA : 58.56
logS : -3.25
logP: 2.638
logD7.4 : 2.761
ABSORPTION
Caco-2 Permeability : -4.864
MDCK Permeability : 0.0000138295
Pgp-inhibitor : 0.155
Pgp-substrate : 0.029
HIA : 0.192
F20% : 0.007
F30% : 0.026
DISTRIBUTION
PPB : 0.957385
VD : 1.119
BBB Penetration : 0.795
Fu : 0.0152863
METABOLISM
CYP 1A2 inhibitor : 0.542
CYP 1A2 substrate : 0.234
CYP 2C19 inhibitor : 0.803
CYP 2C19 substrate : 0.804
CYP 2C9 inhibitor : 0.681
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.36
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MEDICINAL CHEMISTRY
QED : 0.806
SAscore : 2.279
Fsp : 0.167
MCE-18 : 22
NPscore : -0.152
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.415
H-HT : 0.314
DILI : 0.028
AMES Toxicity : 0.211
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.791
Skin Sensitization : 0.884
Carcinogencity : 0.089
Eye Corrosion : 0.003
Eye Irritation : 0.083
Respiratory Toxicity : 0.574
Bioconcentration Factor : 0.569
IGC50 : 3.305
LC50FM : 3.989
LC50DM : 4.873
NR-AR : 0.021
NR-AR-LBD: 0.01
NR-AhR : 0.024
NR-Aromatase : 0.009
NR-ER : 0.155
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.004
SR-ARE : 0.218
SR-ATAD5 : 0.048
SR-HSE : 0.058
SR-MMP : 0.108
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.94
t1/2 : 0.597
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