Compound information
- Natural Products
- ZC1327141
- Molecular Formula
- C13H18N2O
- Molecular Weight
- 218.141913196 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C13H18N2O/c1-11-7-3-4-8-12(11)14-13(16)15-9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16)
- InChI Key
- BTBNZCCPHWAHGE-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCCCC1
- Source
- ZINC000000396686
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.945 |
| LogS | -3.188 | LogD | 2.44 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.212 |
| HIA | 0.967 | F20 % | 0.981 |
| F30 % | 0.153 | Caco-2 | -4.44 |
| MDCK | -5.126 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.803 | PPB | 68.135 |
| VD | 0.55 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.315 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.327 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.813 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.624 | CL | 5.281 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.156 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.101 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.336 | Respiratory Toxicity | 0.314 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.11 | IGC50 | 3.385 |
| LC50FM | 3.839 | LC50DM | 4.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.621 | NR-Aromatase | 0.075 |
| NR-ER | 0.375 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.67 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.141 |
| SR-MMP | 0.109 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.