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Details of : Ethyl-P-Methoxy Cinnamate
Canonical Smiles : Ccoc(=O)C=Cc1=C(C=C(C=C1)Oc)N=Cc2=Cc=Cc=C2
Inchi Key : Qkuyltjkkmihja-Nypofpdqsa-N
IUPAC : Ethyl (E)-3-[2-(Benzylideneamino)-4-Methoxyphenyl]Prop-2-Enoate
Pubchem ID : 129703983
Smiles : CCOC(=O)C=Cc1ccc(OC)cc1N=Cc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 309.14
Volume : 333.707
Density : 0.926
nHA : 4
nHD : 0
nRot : 7
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 15
Flexibility : 0.467
Stereo Centers : 0
TPSA : 47.89
logS : -4.932
logP: 4.181
logD7.4 : 3.876
ABSORPTION
Caco-2 Permeability : -4.837
MDCK Permeability : 0.0000224651
Pgp-inhibitor : 0.994
Pgp-substrate : 0.006
HIA : 0.007
F20% : 0.851
F30% : 0.985
DISTRIBUTION
PPB : 0.983065
VD : 1.927
BBB Penetration : 0.462
Fu : 0.017831
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.914
CYP 2C19 substrate : 0.146
CYP 2C9 inhibitor : 0.911
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.444
CYP 2D6 substrate : 0.902
CYP 3A4 inhibitor : 0.429
CYP 3A4 substrate : 0.428
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 2.308
Fsp : 0.158
MCE-18 : 11
NPscore : -0.551
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.555
H-HT : 0.255
DILI : 0.726
AMES Toxicity : 0.886
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.432
Skin Sensitization : 0.94
Carcinogencity : 0.674
Eye Corrosion : 0.017
Eye Irritation : 0.452
Respiratory Toxicity : 0.845
Bioconcentration Factor : 2.234
IGC50 : 4.507
LC50FM : 5.322
LC50DM : 5.468
NR-AR : 0.388
NR-AR-LBD: 0.556
NR-AhR : 0.884
NR-Aromatase : 0.608
NR-ER : 0.857
NR-ER-LBD : 0.471
NR-PPAR-gamma : 0.662
SR-ARE : 0.912
SR-ATAD5 : 0.824
SR-HSE : 0.722
SR-MMP : 0.739
SR-p53 : 0.883
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.648
t1/2 : 0.283
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