Compound information

Natural Products
ZC182483
Molecular Formula
C9H9NO
Molecular Weight
147.068413908 g/mol
Structure
IUPAC Name
N-phenylprop-2-enamide
InChI
InChI=1S/C9H9NO/c1-2-9(11)10-8-6-4-3-5-7-8/h2-7H,1H2,(H,10,11)
InChI Key
BPCNEKWROYSOLT-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccccc1
Source
ZINC000000337839

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 1.749
LogS -2.285 LogD 1.828


Absorption

Property Value Property Value
Pgp inhibitor 0.038 Pgp substrate 0.093
HIA 0.964 F20 % 0.994
F30 % 0.588 Caco-2 -4.443
MDCK -4.564


Distribution

Property Value Property Value
BBB Penetration 0.975 PPB 71.319
VD 0.473 Fu 0.783


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.986 CYP1A2 substrate 0.625
CYP2A6 substrate 0.862 CYP2B6 substrate 0.585
CYP2C19 inhibitor 0.458 CYP2C19 substrate 0.603
CYP2C8 substrate 0.632 CYP2C9 inhibitor 0.03
CYP2C9 substrate 0.01 CYP2D6 inhibitor 0.046
CYP2D6 substrate 0.302 CYP2E1 substrate 0.971
CYP3A4 inhibitor 0.002 CYP3A4 substrate 0.588


Excretion

Property Value Property Value
T1/2 0.601 CL 8.97


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.968
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.056
FDAMDD 0.165 Skin Sensitization 1.0
Carcinogenicity 0.203 Eye Corrosion 0.981
Eye Irritation 0.953 Respiratory Toxicity 0.117


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.568 IGC50 3.226
LC50FM 3.916 LC50DM 3.857


Tox21 Pathway

Property Value Property Value
NR-AR 0.107 NR-AR-LBD 0.199
NR-AhR 0.131 NR-Aromatase 0.07
NR-ER 0.467 NR-ER-LBD 0.408
NR-PPAR-gamma 0.685 SR-ARE 0.881
SR-ATAD5 0.573 SR-HSE 0.183
SR-MMP 0.11 SR-p53 0.484


Similar covalent inhibitors

CI000087

Similarity Score: 1.00

CI000799

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CI000092

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CI000093

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CI000171

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CI000717

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CI000064

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CI000645

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CI000065

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CI005191

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CI000800

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CI000655

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CI001282

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CI000080

Similarity Score: 0.52

CI005190

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.