Compound information
- Natural Products
- ZC2091643
- Molecular Formula
- C13H17ClN2O
- Molecular Weight
- 252.102940844 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)azepane-1-carboxamide
- InChI
- InChI=1S/C13H17ClN2O/c14-11-7-3-4-8-12(11)15-13(17)16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,17)
- InChI Key
- ZJDHKUXCQRTQNU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCCCCC1
- Source
- ZINC000040460206
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.848 |
| LogS | -4.13 | LogD | 3.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.029 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.188 | Caco-2 | -4.451 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.881 | PPB | 80.037 |
| VD | 0.765 | Fu | 1.389 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.627 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.561 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.118 |
| CYP2C9 substrate | 0.565 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.9 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 4.114 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.934 | Hepatotoxicity | 0.571 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.104 | Skin Sensitization | 0.582 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.134 | Respiratory Toxicity | 0.493 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.198 | IGC50 | 4.105 |
| LC50FM | 4.395 | LC50DM | 4.532 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.67 | NR-Aromatase | 0.268 |
| NR-ER | 0.436 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.489 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.477 | SR-HSE | 0.21 |
| SR-MMP | 0.408 | SR-p53 | 0.401 |
Similar covalent drugs
No similar covalent drugs found for this compound.