Compound information

Natural Products
ZC259781
Molecular Formula
C9H7N3O3
Molecular Weight
205.048741084 g/mol
Structure
IUPAC Name
2-cyano-N-(4-nitrophenyl)acetamide
InChI
InChI=1S/C9H7N3O3/c10-6-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5H2,(H,11,13)
InChI Key
FIZKBWOSZUORJF-UHFFFAOYSA-N
SMILES
N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1
Source
ZINC000004056635

Warheads

Nitrile


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 96.03 Å2 LogP 1.166
LogS -2.5 LogD 1.295


Absorption

Property Value Property Value
Pgp inhibitor 0.397 Pgp substrate 0.949
HIA 0.957 F20 % 0.899
F30 % 0.561 Caco-2 -4.702
MDCK -5.03


Distribution

Property Value Property Value
BBB Penetration 0.98 PPB 61.765
VD 0.505 Fu 0.354


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.988 CYP1A2 substrate 0.766
CYP2A6 substrate 0.844 CYP2B6 substrate 0.492
CYP2C19 inhibitor 0.246 CYP2C19 substrate 0.839
CYP2C8 substrate 0.817 CYP2C9 inhibitor 0.101
CYP2C9 substrate 0.933 CYP2D6 inhibitor 0.104
CYP2D6 substrate 0.704 CYP2E1 substrate 0.748
CYP3A4 inhibitor 0.073 CYP3A4 substrate 0.92


Excretion

Property Value Property Value
T1/2 0.429 CL 8.477


Toxicity

Property Value Property Value
hERG Blockers 0.114 Hepatotoxicity 0.998
Mutagenicity 0.105 Rat Oral Acute Toxicity 0.248
FDAMDD 0.287 Skin Sensitization 0.996
Carcinogenicity 0.289 Eye Corrosion 0.642
Eye Irritation 0.902 Respiratory Toxicity 0.99


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.269 IGC50 3.148
LC50FM 3.395 LC50DM 3.24


Tox21 Pathway

Property Value Property Value
NR-AR 0.184 NR-AR-LBD 0.359
NR-AhR 0.898 NR-Aromatase 0.05
NR-ER 0.316 NR-ER-LBD 0.467
NR-PPAR-gamma 0.546 SR-ARE 0.432
SR-ATAD5 0.627 SR-HSE 0.136
SR-MMP 0.162 SR-p53 0.698


Similar covalent inhibitors

CI000161

Similarity Score: 1.00

CI000081

Similarity Score: 0.64

CI000133

Similarity Score: 0.61

CI000134

Similarity Score: 0.61

CI000052

Similarity Score: 0.60

CI001614

Similarity Score: 0.57

CI000061

Similarity Score: 0.56

CI000065

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.