Compound information

Natural Products
ZC754843
Molecular Formula
C11H10F3NO2
Molecular Weight
245.06636322 g/mol
Structure
IUPAC Name
4,4,4-trifluoro-3-oxo-N-(p-tolyl)butanamide
InChI
InChI=1S/C11H10F3NO2/c1-7-2-4-8(5-3-7)15-10(17)6-9(16)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
InChI Key
XPVCNMMEYDYDTM-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CC(=O)C(F)(F)F)cc1
Source
ZINC000100645481

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 17 Ring Count 1
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 2.141
LogS -2.928 LogD 2.198


Absorption

Property Value Property Value
Pgp inhibitor 0.67 Pgp substrate 0.012
HIA 0.975 F20 % 0.99
F30 % 0.937 Caco-2 -4.732
MDCK -4.653


Distribution

Property Value Property Value
BBB Penetration 0.956 PPB 43.704
VD 1.621 Fu 1.284


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.956 CYP1A2 substrate 0.592
CYP2A6 substrate 0.625 CYP2B6 substrate 0.625
CYP2C19 inhibitor 0.782 CYP2C19 substrate 0.918
CYP2C8 substrate 0.747 CYP2C9 inhibitor 0.334
CYP2C9 substrate 0.99 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.371 CYP2E1 substrate 0.569
CYP3A4 inhibitor 0.008 CYP3A4 substrate 0.636


Excretion

Property Value Property Value
T1/2 0.462 CL 13.07


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.988
Mutagenicity 0.068 Rat Oral Acute Toxicity 0.415
FDAMDD 0.254 Skin Sensitization 0.986
Carcinogenicity 0.431 Eye Corrosion 0.997
Eye Irritation 0.814 Respiratory Toxicity 0.914


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.213 IGC50 2.961
LC50FM 3.828 LC50DM 4.657


Tox21 Pathway

Property Value Property Value
NR-AR 0.206 NR-AR-LBD 0.28
NR-AhR 0.837 NR-Aromatase 0.061
NR-ER 0.648 NR-ER-LBD 0.368
NR-PPAR-gamma 0.821 SR-ARE 0.089
SR-ATAD5 0.524 SR-HSE 0.143
SR-MMP 0.864 SR-p53 0.718


Similar covalent inhibitors

CI000040

Similarity Score: 0.58

CI000134

Similarity Score: 0.53

CI001612

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.