Compound information

Natural Products
ZC2036165
Molecular Formula
C15H13NO2
Molecular Weight
239.094628656 g/mol
Structure
IUPAC Name
N-(4-phenoxyphenyl)prop-2-enamide
InChI
InChI=1S/C15H13NO2/c1-2-15(17)16-12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h2-11H,1H2,(H,16,17)
InChI Key
MEKQGWMFJFNYOY-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(Oc2ccccc2)cc1
Source
ZINC000036334197

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 2
Heteroatom Count 3 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 38.33 Å2 LogP 3.598
LogS -4.423 LogD 3.548


Absorption

Property Value Property Value
Pgp inhibitor 0.043 Pgp substrate 0.125
HIA 0.963 F20 % 0.989
F30 % 0.25 Caco-2 -4.682
MDCK -4.739


Distribution

Property Value Property Value
BBB Penetration 0.779 PPB 92.633
VD 0.642 Fu 1.872


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.708
CYP2A6 substrate 0.647 CYP2B6 substrate 0.586
CYP2C19 inhibitor 0.947 CYP2C19 substrate 0.788
CYP2C8 substrate 0.736 CYP2C9 inhibitor 0.575
CYP2C9 substrate 0.067 CYP2D6 inhibitor 0.45
CYP2D6 substrate 0.552 CYP2E1 substrate 0.876
CYP3A4 inhibitor 0.028 CYP3A4 substrate 0.823


Excretion

Property Value Property Value
T1/2 0.589 CL 9.353


Toxicity

Property Value Property Value
hERG Blockers 0.247 Hepatotoxicity 0.983
Mutagenicity 0.924 Rat Oral Acute Toxicity 0.013
FDAMDD 0.394 Skin Sensitization 0.998
Carcinogenicity 0.669 Eye Corrosion 0.016
Eye Irritation 0.927 Respiratory Toxicity 0.467


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 2.085 IGC50 4.525
LC50FM 5.725 LC50DM 5.452


Tox21 Pathway

Property Value Property Value
NR-AR 0.246 NR-AR-LBD 0.224
NR-AhR 0.847 NR-Aromatase 0.241
NR-ER 0.856 NR-ER-LBD 0.575
NR-PPAR-gamma 0.84 SR-ARE 0.923
SR-ATAD5 0.739 SR-HSE 0.376
SR-MMP 0.855 SR-p53 0.822


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Similar covalent drugs

No similar covalent drugs found for this compound.