Compound information

Natural Products
ZC182643
Molecular Formula
C11H13NO2
Molecular Weight
191.094628656 g/mol
Structure
IUPAC Name
3-oxo-N-(p-tolyl)butanamide
InChI
InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
InChI Key
MJGLMEMIYDUEHA-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)Nc1ccc(C)cc1
Source
ZINC000000226125

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 1.156
LogS -1.98 LogD 1.241


Absorption

Property Value Property Value
Pgp inhibitor 0.993 Pgp substrate 0.039
HIA 0.963 F20 % 0.992
F30 % 0.964 Caco-2 -4.628
MDCK -4.688


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 67.8
VD 0.678 Fu 0.319


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.678 CYP1A2 substrate 0.622
CYP2A6 substrate 0.586 CYP2B6 substrate 0.507
CYP2C19 inhibitor 0.269 CYP2C19 substrate 0.884
CYP2C8 substrate 0.848 CYP2C9 inhibitor 0.122
CYP2C9 substrate 0.955 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.66 CYP2E1 substrate 0.502
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.299


Excretion

Property Value Property Value
T1/2 0.649 CL 12.052


Toxicity

Property Value Property Value
hERG Blockers 0.006 Hepatotoxicity 0.955
Mutagenicity 0.12 Rat Oral Acute Toxicity 0.052
FDAMDD 0.127 Skin Sensitization 0.996
Carcinogenicity 0.297 Eye Corrosion 0.174
Eye Irritation 0.818 Respiratory Toxicity 0.01


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.039 IGC50 2.427
LC50FM 3.6 LC50DM 3.685


Tox21 Pathway

Property Value Property Value
NR-AR 0.1 NR-AR-LBD 0.196
NR-AhR 0.615 NR-Aromatase 0.046
NR-ER 0.378 NR-ER-LBD 0.25
NR-PPAR-gamma 0.503 SR-ARE 0.042
SR-ATAD5 0.399 SR-HSE 0.066
SR-MMP 0.03 SR-p53 0.026


Similar covalent inhibitors

CI000040

Similarity Score: 0.66

CI000134

Similarity Score: 0.59

CI001612

Similarity Score: 0.59



Similar covalent drugs

No similar covalent drugs found for this compound.