Compound information
- Natural Products
- ZC102958
- Molecular Formula
- C11H13N5O4
- Molecular Weight
- 279.096753896 g/mol
- Structure
-
- IUPAC Name
- (3E)-3-(carbamoylhydrazono)-N-(4-nitrophenyl)butanamide
- InChI
- InChI=1S/C11H13N5O4/c1-7(14-15-11(12)18)6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6H2,1H3,(H,13,17)(H3,12,15,18)/b14-7+
- InChI Key
- FBTUIVCIEVWLJG-VGOFMYFVSA-N
- SMILES
- C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(N)=O
- Source
- ZINC000016957742
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 20 | Ring Count | 1 |
Heteroatom Count | 9 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
Topological Polar Surface Area | 139.72 Å2 | LogP | 1.347 |
LogS | -2.61 | LogD | 0.859 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.002 | Pgp substrate | 0.789 |
HIA | 0.964 | F20 % | 0.47 |
F30 % | 0.4 | Caco-2 | -5.014 |
MDCK | -5.657 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.97 | PPB | 60.32 |
VD | 0.374 | Fu | 0.598 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.052 | CYP1A2 substrate | 0.724 |
CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.55 |
CYP2C19 inhibitor | 0.165 | CYP2C19 substrate | 0.886 |
CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.13 |
CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.066 |
CYP2D6 substrate | 0.8 | CYP2E1 substrate | 0.761 |
CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.935 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.143 | CL | 2.765 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.001 | Hepatotoxicity | 0.998 |
Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.132 |
FDAMDD | 0.126 | Skin Sensitization | 0.996 |
Carcinogenicity | 0.503 | Eye Corrosion | 0.003 |
Eye Irritation | 0.106 | Respiratory Toxicity | 0.644 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.492 | IGC50 | 2.267 |
LC50FM | 3.387 | LC50DM | 4.277 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.145 | NR-AR-LBD | 0.249 |
NR-AhR | 0.048 | NR-Aromatase | 0.026 |
NR-ER | 0.276 | NR-ER-LBD | 0.335 |
NR-PPAR-gamma | 0.42 | SR-ARE | 0.063 |
SR-ATAD5 | 0.413 | SR-HSE | 0.091 |
SR-MMP | 0.014 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.