Compound information

Natural Products
ZC1085758
Molecular Formula
C10H8F3NO
Molecular Weight
215.055798536 g/mol
Structure
IUPAC Name
N-[4-(trifluoromethyl)phenyl]prop-2-enamide
InChI
InChI=1S/C10H8F3NO/c1-2-9(15)14-8-5-3-7(4-6-8)10(11,12)13/h2-6H,1H2,(H,14,15)
InChI Key
ZPVTVYQBEBQWPK-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(F)(F)F)cc1
Source
ZINC000036334217

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 2.983
LogS -3.419 LogD 3.383


Absorption

Property Value Property Value
Pgp inhibitor 0.041 Pgp substrate 0.529
HIA 0.961 F20 % 0.993
F30 % 0.965 Caco-2 -4.458
MDCK -4.671


Distribution

Property Value Property Value
BBB Penetration 0.345 PPB 87.536
VD 1.549 Fu 1.309


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.998 CYP1A2 substrate 0.657
CYP2A6 substrate 0.772 CYP2B6 substrate 0.596
CYP2C19 inhibitor 0.845 CYP2C19 substrate 0.813
CYP2C8 substrate 0.653 CYP2C9 inhibitor 0.124
CYP2C9 substrate 0.876 CYP2D6 inhibitor 0.028
CYP2D6 substrate 0.85 CYP2E1 substrate 0.866
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.968


Excretion

Property Value Property Value
T1/2 0.176 CL 12.517


Toxicity

Property Value Property Value
hERG Blockers 0.014 Hepatotoxicity 0.959
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.225
FDAMDD 0.635 Skin Sensitization 0.894
Carcinogenicity 0.061 Eye Corrosion 0.85
Eye Irritation 0.942 Respiratory Toxicity 0.263


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.114 IGC50 3.517
LC50FM 4.726 LC50DM 6.198


Tox21 Pathway

Property Value Property Value
NR-AR 0.222 NR-AR-LBD 0.283
NR-AhR 0.611 NR-Aromatase 0.104
NR-ER 0.534 NR-ER-LBD 0.507
NR-PPAR-gamma 0.86 SR-ARE 0.776
SR-ATAD5 0.519 SR-HSE 0.237
SR-MMP 0.538 SR-p53 0.855


Similar covalent inhibitors

CI000645

Similarity Score: 1.00

CI005018

Similarity Score: 0.69

CI000171

Similarity Score: 0.65

CI000092

Similarity Score: 0.59

CI000093

Similarity Score: 0.59

CI000087

Similarity Score: 0.58

CI000064

Similarity Score: 0.54

CI000065

Similarity Score: 0.53

CI005179

Similarity Score: 0.53

CI000800

Similarity Score: 0.53

CI000799

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.