Compound information

Natural Products
ZC194514
Molecular Formula
C10H11NO2
Molecular Weight
177.078978592 g/mol
Structure
IUPAC Name
N-(4-methoxyphenyl)prop-2-enamide
InChI
InChI=1S/C10H11NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)
InChI Key
YMHDGRAROYGJLT-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(OC)cc1
Source
ZINC000003194611

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 38.33 Å2 LogP 1.878
LogS -2.689 LogD 1.857


Absorption

Property Value Property Value
Pgp inhibitor 0.035 Pgp substrate 0.342
HIA 0.965 F20 % 0.992
F30 % 0.435 Caco-2 -4.449
MDCK -4.631


Distribution

Property Value Property Value
BBB Penetration 0.932 PPB 77.548
VD 0.719 Fu 0.889


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.671
CYP2A6 substrate 0.775 CYP2B6 substrate 0.488
CYP2C19 inhibitor 0.453 CYP2C19 substrate 0.745
CYP2C8 substrate 0.714 CYP2C9 inhibitor 0.024
CYP2C9 substrate 0.464 CYP2D6 inhibitor 0.026
CYP2D6 substrate 0.859 CYP2E1 substrate 0.952
CYP3A4 inhibitor 0.01 CYP3A4 substrate 0.563


Excretion

Property Value Property Value
T1/2 0.523 CL 12.349


Toxicity

Property Value Property Value
hERG Blockers 0.009 Hepatotoxicity 0.924
Mutagenicity 0.137 Rat Oral Acute Toxicity 0.041
FDAMDD 0.204 Skin Sensitization 0.999
Carcinogenicity 0.666 Eye Corrosion 0.473
Eye Irritation 0.964 Respiratory Toxicity 0.147


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.721 IGC50 3.167
LC50FM 4.317 LC50DM 4.372


Tox21 Pathway

Property Value Property Value
NR-AR 0.16 NR-AR-LBD 0.233
NR-AhR 0.472 NR-Aromatase 0.069
NR-ER 0.649 NR-ER-LBD 0.425
NR-PPAR-gamma 0.729 SR-ARE 0.831
SR-ATAD5 0.714 SR-HSE 0.16
SR-MMP 0.16 SR-p53 0.761


Similar covalent inhibitors

CI000064

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CI000092

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CI000799

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CI000093

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CI000171

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CI000087

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CI006186

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CI000800

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CI000041

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CI000645

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CI000065

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CI005178

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CI006188

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CI008385

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Similar covalent drugs

No similar covalent drugs found for this compound.