Compound information
- Natural Products
- ZC1335231
- Molecular Formula
- C14H20N2O
- Molecular Weight
- 232.15756326 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)azepane-1-carboxamide
- InChI
- InChI=1S/C14H20N2O/c1-12-8-4-5-9-13(12)15-14(17)16-10-6-2-3-7-11-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,15,17)
- InChI Key
- LQUKJWNJANJFJA-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCCCCC1
- Source
- ZINC000005748506
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.436 |
| LogS | -3.646 | LogD | 2.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.212 |
| HIA | 0.968 | F20 % | 0.983 |
| F30 % | 0.101 | Caco-2 | -4.443 |
| MDCK | -5.076 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.722 | PPB | 73.399 |
| VD | 0.657 | Fu | 0.887 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.355 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.43 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.458 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 4.725 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.129 | Hepatotoxicity | 0.149 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.091 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.315 | Respiratory Toxicity | 0.434 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 3.648 |
| LC50FM | 4.253 | LC50DM | 4.208 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.626 | NR-Aromatase | 0.131 |
| NR-ER | 0.393 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.384 | SR-ARE | 0.712 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.176 |
| SR-MMP | 0.182 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.