Compound information
- Natural Products
- ZC1325802
- Molecular Formula
- C12H15ClN2O
- Molecular Weight
- 238.08729078 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H15ClN2O/c13-10-6-2-3-7-11(10)14-12(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)
- InChI Key
- LHVUYBCZBJINTH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCCCC1
- Source
- ZINC000000028360
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.401 |
| LogS | -3.645 | LogD | 2.922 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.029 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.264 | Caco-2 | -4.449 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 76.506 |
| VD | 0.881 | Fu | 1.042 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.576 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.881 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.591 | CL | 4.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.891 | Hepatotoxicity | 0.618 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.123 | Skin Sensitization | 0.512 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.128 | Respiratory Toxicity | 0.39 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.193 | IGC50 | 3.835 |
| LC50FM | 3.965 | LC50DM | 4.406 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.28 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.681 | NR-Aromatase | 0.132 |
| NR-ER | 0.425 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.454 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.48 | SR-HSE | 0.179 |
| SR-MMP | 0.267 | SR-p53 | 0.357 |
Similar covalent drugs
No similar covalent drugs found for this compound.