Compound information

Natural Products
ZC1064545
Molecular Formula
C12H15NO
Molecular Weight
189.1153641 g/mol
Structure
IUPAC Name
N-(4-isopropylphenyl)prop-2-enamide
InChI
InChI=1S/C12H15NO/c1-4-12(14)13-11-7-5-10(6-8-11)9(2)3/h4-9H,1H2,2-3H3,(H,13,14)
InChI Key
UWFOOYAOKYLMKZ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(C)C)cc1
Source
ZINC000036334224

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 3.316
LogS -3.761 LogD 2.96


Absorption

Property Value Property Value
Pgp inhibitor 0.062 Pgp substrate 0.917
HIA 0.964 F20 % 0.989
F30 % 0.717 Caco-2 -4.49
MDCK -4.582


Distribution

Property Value Property Value
BBB Penetration 0.898 PPB 90.894
VD 1.071 Fu 1.699


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.985 CYP1A2 substrate 0.632
CYP2A6 substrate 0.687 CYP2B6 substrate 0.461
CYP2C19 inhibitor 0.847 CYP2C19 substrate 0.744
CYP2C8 substrate 0.7 CYP2C9 inhibitor 0.227
CYP2C9 substrate 0.129 CYP2D6 inhibitor 0.028
CYP2D6 substrate 0.486 CYP2E1 substrate 0.769
CYP3A4 inhibitor 0.019 CYP3A4 substrate 0.864


Excretion

Property Value Property Value
T1/2 0.457 CL 9.636


Toxicity

Property Value Property Value
hERG Blockers 0.024 Hepatotoxicity 0.867
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.026
FDAMDD 0.246 Skin Sensitization 0.997
Carcinogenicity 0.202 Eye Corrosion 0.248
Eye Irritation 0.946 Respiratory Toxicity 0.029


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.149 IGC50 3.804
LC50FM 4.807 LC50DM 4.815


Tox21 Pathway

Property Value Property Value
NR-AR 0.091 NR-AR-LBD 0.23
NR-AhR 0.447 NR-Aromatase 0.065
NR-ER 0.415 NR-ER-LBD 0.449
NR-PPAR-gamma 0.792 SR-ARE 0.628
SR-ATAD5 0.566 SR-HSE 0.182
SR-MMP 0.467 SR-p53 0.647


Similar covalent inhibitors

CI000092

Similarity Score: 0.65

CI000064

Similarity Score: 0.59

CI000093

Similarity Score: 0.59

CI000171

Similarity Score: 0.59

CI000087

Similarity Score: 0.58

CI004833

Similarity Score: 0.57

CI000800

Similarity Score: 0.57

CI000645

Similarity Score: 0.54

CI000065

Similarity Score: 0.53

CI000799

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.