Compound information
- Natural Products
- ZC1330127
- Molecular Formula
- C12H16N2OS
- Molecular Weight
- 236.098334132 g/mol
- Structure
-
- IUPAC Name
- N-(2-methylsulfanylphenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C12H16N2OS/c1-16-11-7-3-2-6-10(11)13-12(15)14-8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,13,15)
- InChI Key
- KCHCGJNNHLTKRZ-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCCC1
- Source
- ZINC000040526193
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.828 |
| LogS | -3.851 | LogD | 2.767 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.888 |
| HIA | 0.889 | F20 % | 0.99 |
| F30 % | 0.499 | Caco-2 | -4.676 |
| MDCK | -4.97 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.701 | PPB | 92.805 |
| VD | 0.709 | Fu | 1.164 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.503 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.621 | CL | 6.788 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.599 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.125 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.287 | Respiratory Toxicity | 0.578 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.408 | IGC50 | 3.601 |
| LC50FM | 3.966 | LC50DM | 4.23 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.78 | NR-Aromatase | 0.093 |
| NR-ER | 0.422 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.419 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.167 |
| SR-MMP | 0.184 | SR-p53 | 0.405 |
Similar covalent drugs
No similar covalent drugs found for this compound.