Compound information
- Natural Products
- ZC2550250
- Molecular Formula
- C18H17ClN2O4
- Molecular Weight
- 360.087684704 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitro-benzamide
- InChI
- InChI=1S/C18H17ClN2O4/c1-25-15-7-2-12(3-8-15)11-20(14-5-6-14)18(22)13-4-9-16(19)17(10-13)21(23)24/h2-4,7-10,14H,5-6,11H2,1H3
- InChI Key
- HWHULGXNVGXVMZ-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)cc1
- Source
- ZINC000012780662
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.68 Å2 | LogP | 3.518 |
| LogS | -5.281 | LogD | 3.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.979 |
| F30 % | 0.863 | Caco-2 | -4.509 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 97.752 |
| VD | 1.698 | Fu | 1.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.376 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.897 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.353 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.734 |
| CYP3A4 inhibitor | 0.642 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 1.145 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.405 |
| Mutagenicity | 0.762 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.094 | Skin Sensitization | 0.884 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.188 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.734 | IGC50 | 4.841 |
| LC50FM | 3.181 | LC50DM | 5.139 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.594 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.433 | NR-Aromatase | 0.398 |
| NR-ER | 0.669 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.263 |
| SR-MMP | 0.404 | SR-p53 | 0.372 |
Similar covalent drugs
No similar covalent drugs found for this compound.