Compound information
- Natural Products
- ZC334652
- Molecular Formula
- C14H16ClN3O3
- Molecular Weight
- 309.088019052 g/mol
- Structure
-
- IUPAC Name
- [4-(2-chlorophenyl)piperazin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
- InChI
- InChI=1S/C14H16ClN3O3/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)14(19)10-9-13(10)18(20)21/h1-4,10,13H,5-9H2/t10-,13-/m1/s1
- InChI Key
- CTFQIHNNPMCQJZ-ZWNOBZJWSA-N
- SMILES
- O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000047271808
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.69 Å2 | LogP | 2.07 |
| LogS | -2.771 | LogD | 2.067 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.461 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.92 | Caco-2 | -4.93 |
| MDCK | -4.675 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.829 | PPB | 84.977 |
| VD | 0.624 | Fu | 0.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.506 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.538 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.447 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 4.193 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.938 | Rat Oral Acute Toxicity | 0.724 |
| FDAMDD | 0.743 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.133 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.736 | Respiratory Toxicity | 0.789 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.065 | IGC50 | 2.546 |
| LC50FM | -1.194 | LC50DM | 1.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.595 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.446 | NR-Aromatase | 0.025 |
| NR-ER | 0.435 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.517 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.155 |
| SR-MMP | 0.008 | SR-p53 | 0.138 |
Similar covalent drugs
No similar covalent drugs found for this compound.