Compound information
- Natural Products
- ZC1074708
- Molecular Formula
- C12H16N2O
- Molecular Weight
- 204.126263132 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C12H16N2O/c1-10-6-2-3-7-11(10)13-12(15)14-8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,13,15)
- InChI Key
- WNCGDTFYTQGWJN-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCCC1
- Source
- ZINC000004833874
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.383 |
| LogS | -2.774 | LogD | 1.987 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.21 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.22 | Caco-2 | -4.44 |
| MDCK | -5.073 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.869 | PPB | 63.341 |
| VD | 0.613 | Fu | 0.465 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.423 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.2 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.68 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.909 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 6.072 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.196 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.1 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.25 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.353 | Respiratory Toxicity | 0.224 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.092 | IGC50 | 2.997 |
| LC50FM | 3.462 | LC50DM | 4.115 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.63 | NR-Aromatase | 0.051 |
| NR-ER | 0.342 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.599 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.117 |
| SR-MMP | 0.061 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.