Compound information

Natural Products
ZC402204
Molecular Formula
C10H9N3O2
Molecular Weight
203.069476528 g/mol
Structure
IUPAC Name
N-(2,1,3-benzoxadiazol-5-ylmethyl)prop-2-enamide
InChI
InChI=1S/C10H9N3O2/c1-2-10(14)11-6-7-3-4-8-9(5-7)13-15-12-8/h2-5H,1,6H2,(H,11,14)
InChI Key
KHCBBZXSLXNXCT-UHFFFAOYSA-N
SMILES
C=CC(=O)NCc1ccc2nonc2c1
Source
ZINC001356522737

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 68.02 Å2 LogP 1.566
LogS -2.97 LogD 1.268


Absorption

Property Value Property Value
Pgp inhibitor 0.015 Pgp substrate 0.11
HIA 0.961 F20 % 0.992
F30 % 0.252 Caco-2 -4.467
MDCK -4.707


Distribution

Property Value Property Value
BBB Penetration 0.996 PPB 90.442
VD 0.769 Fu 0.467


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.993 CYP1A2 substrate 0.751
CYP2A6 substrate 0.631 CYP2B6 substrate 0.561
CYP2C19 inhibitor 0.416 CYP2C19 substrate 0.756
CYP2C8 substrate 0.441 CYP2C9 inhibitor 0.04
CYP2C9 substrate 0.27 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.706 CYP2E1 substrate 0.461
CYP3A4 inhibitor 0.008 CYP3A4 substrate 0.832


Excretion

Property Value Property Value
T1/2 0.679 CL 7.278


Toxicity

Property Value Property Value
hERG Blockers 0.356 Hepatotoxicity 0.847
Mutagenicity 0.021 Rat Oral Acute Toxicity 0.198
FDAMDD 0.658 Skin Sensitization 0.592
Carcinogenicity 0.025 Eye Corrosion 0.008
Eye Irritation 0.914 Respiratory Toxicity 0.966


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.875 IGC50 3.165
LC50FM 3.252 LC50DM 4.224


Tox21 Pathway

Property Value Property Value
NR-AR 0.092 NR-AR-LBD 0.456
NR-AhR 0.043 NR-Aromatase 0.036
NR-ER 0.323 NR-ER-LBD 0.3
NR-PPAR-gamma 0.758 SR-ARE 0.702
SR-ATAD5 0.649 SR-HSE 0.096
SR-MMP 0.008 SR-p53 0.084


Similar covalent inhibitors

CI001203

Similarity Score: 0.53

CI000080

Similarity Score: 0.51

CI008031

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.