Compound information

Natural Products
ZC2035113
Molecular Formula
C15H14N2O
Molecular Weight
238.110613068 g/mol
Structure
IUPAC Name
N-(4-anilinophenyl)prop-2-enamide
InChI
InChI=1S/C15H14N2O/c1-2-15(18)17-14-10-8-13(9-11-14)16-12-6-4-3-5-7-12/h2-11,16H,1H2,(H,17,18)
InChI Key
HKLPOBRVSAUJSG-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(Nc2ccccc2)cc1
Source
ZINC000113428821

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 2
Topological Polar Surface Area 41.13 Å2 LogP 3.801
LogS -4.322 LogD 3.152


Absorption

Property Value Property Value
Pgp inhibitor 0.055 Pgp substrate 0.797
HIA 0.961 F20 % 0.985
F30 % 0.252 Caco-2 -4.733
MDCK -4.985


Distribution

Property Value Property Value
BBB Penetration 0.67 PPB 86.698
VD 0.738 Fu 1.931


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.991 CYP1A2 substrate 0.712
CYP2A6 substrate 0.695 CYP2B6 substrate 0.421
CYP2C19 inhibitor 0.938 CYP2C19 substrate 0.837
CYP2C8 substrate 0.837 CYP2C9 inhibitor 0.694
CYP2C9 substrate 0.603 CYP2D6 inhibitor 0.884
CYP2D6 substrate 0.645 CYP2E1 substrate 0.809
CYP3A4 inhibitor 0.116 CYP3A4 substrate 0.816


Excretion

Property Value Property Value
T1/2 0.587 CL 11.086


Toxicity

Property Value Property Value
hERG Blockers 0.111 Hepatotoxicity 0.995
Mutagenicity 0.766 Rat Oral Acute Toxicity 0.074
FDAMDD 0.363 Skin Sensitization 0.999
Carcinogenicity 0.281 Eye Corrosion 0.088
Eye Irritation 0.865 Respiratory Toxicity 0.567


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 2.125 IGC50 4.571
LC50FM 5.729 LC50DM 5.035


Tox21 Pathway

Property Value Property Value
NR-AR 0.419 NR-AR-LBD 0.294
NR-AhR 0.959 NR-Aromatase 0.345
NR-ER 0.875 NR-ER-LBD 0.682
NR-PPAR-gamma 0.859 SR-ARE 0.951
SR-ATAD5 0.801 SR-HSE 0.739
SR-MMP 0.977 SR-p53 0.861


Similar covalent inhibitors

CI000087

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CI000799

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CI000092

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CI000093

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CI000171

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CI000064

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CI004829

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CI000645

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CI000065

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CI000717

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CI000800

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CI001282

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.