Compound information
- Natural Products
- ZC1067465
- Molecular Formula
- C10H8ClNO3
- Molecular Weight
- 225.019270796 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-nitro-phenyl)-cyclopropyl-methanone
- InChI
- InChI=1S/C10H8ClNO3/c11-8-4-3-7(5-9(8)12(14)15)10(13)6-1-2-6/h3-6H,1-2H2
- InChI Key
- UISHBVQQPVMSCS-UHFFFAOYSA-N
- SMILES
- O=C(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
- Source
- ZINC000003860756
Warheads
- Cyclopropane
-
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.21 Å2 | LogP | 2.974 |
| LogS | -3.776 | LogD | 2.45 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.014 |
| HIA | 0.972 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.324 |
| MDCK | -4.118 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.183 | PPB | 86.637 |
| VD | 1.42 | Fu | 1.332 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.879 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.164 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.401 |
| CYP2D6 substrate | 0.302 | CYP2E1 substrate | 0.662 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.831 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 1.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.994 | Rat Oral Acute Toxicity | 0.329 |
| FDAMDD | 0.189 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.806 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.569 | Respiratory Toxicity | 0.304 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.56 | IGC50 | 4.266 |
| LC50FM | 4.808 | LC50DM | 4.598 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.438 | NR-Aromatase | 0.077 |
| NR-ER | 0.576 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.387 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.662 | SR-HSE | 0.524 |
| SR-MMP | 0.18 | SR-p53 | 0.71 |
Similar covalent drugs
No similar covalent drugs found for this compound.