Compound information
- Natural Products
- ZC1892463
- Molecular Formula
- C17H24N2O3S
- Molecular Weight
- 336.150763628 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C17H24N2O3S/c1-23(21,22)15-10-8-14(9-11-15)18-17(20)19-12-4-7-16(19)13-5-2-3-6-13/h8-11,13,16H,2-7,12H2,1H3,(H,18,20)/t16-/m0/s1
- InChI Key
- LAUMONKVSQSFGZ-INIZCTEOSA-N
- SMILES
- CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2C2CCCC2)cc1
- Source
- ZINC000056557755
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.885 |
| LogS | -3.97 | LogD | 2.383 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.986 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.816 | Caco-2 | -5.188 |
| MDCK | -5.913 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.159 | PPB | 96.463 |
| VD | 0.351 | Fu | 1.196 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.402 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.061 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.881 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.314 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 0.408 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.175 |
| FDAMDD | 0.567 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.065 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.16 | IGC50 | 2.832 |
| LC50FM | -3.01 | LC50DM | -2.566 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.031 | NR-Aromatase | 0.115 |
| NR-ER | 0.259 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.63 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.131 |
| SR-MMP | 0.785 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.