Compound information

Natural Products
ZC166591
Molecular Formula
C10H10N2O
Molecular Weight
174.07931294 g/mol
Structure
IUPAC Name
2-cyano-N-(p-tolyl)acetamide
InChI
InChI=1S/C10H10N2O/c1-8-2-4-9(5-3-8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
InChI Key
QJUSLYUHZWAKLF-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CC#N)cc1
Source
ZINC000000064963

Warheads

Nitrile


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 52.89 Å2 LogP 1.284
LogS -2.54 LogD 1.421


Absorption

Property Value Property Value
Pgp inhibitor 0.966 Pgp substrate 0.985
HIA 0.959 F20 % 0.984
F30 % 0.936 Caco-2 -4.661
MDCK -4.863


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 77.786
VD 0.614 Fu 0.373


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.998 CYP1A2 substrate 0.755
CYP2A6 substrate 0.683 CYP2B6 substrate 0.481
CYP2C19 inhibitor 0.474 CYP2C19 substrate 0.837
CYP2C8 substrate 0.853 CYP2C9 inhibitor 0.106
CYP2C9 substrate 0.851 CYP2D6 inhibitor 0.012
CYP2D6 substrate 0.764 CYP2E1 substrate 0.579
CYP3A4 inhibitor 0.054 CYP3A4 substrate 0.661


Excretion

Property Value Property Value
T1/2 0.603 CL 10.831


Toxicity

Property Value Property Value
hERG Blockers 0.173 Hepatotoxicity 1.0
Mutagenicity 0.231 Rat Oral Acute Toxicity 0.374
FDAMDD 0.293 Skin Sensitization 0.993
Carcinogenicity 0.093 Eye Corrosion 0.903
Eye Irritation 0.96 Respiratory Toxicity 0.952


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.042 IGC50 2.149
LC50FM 3.187 LC50DM 3.881


Tox21 Pathway

Property Value Property Value
NR-AR 0.103 NR-AR-LBD 0.198
NR-AhR 0.8 NR-Aromatase 0.039
NR-ER 0.271 NR-ER-LBD 0.313
NR-PPAR-gamma 0.444 SR-ARE 0.028
SR-ATAD5 0.515 SR-HSE 0.083
SR-MMP 0.013 SR-p53 0.242


Similar covalent inhibitors

CI000134

Similarity Score: 1.00

CI000133

Similarity Score: 0.69

CI000052

Similarity Score: 0.68

CI000061

Similarity Score: 0.68

CI000161

Similarity Score: 0.61

CI000040

Similarity Score: 0.59

CI001612

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.