Compound information
- Natural Products
- ZC1891406
- Molecular Formula
- C17H24N2O3S
- Molecular Weight
- 336.150763628 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- LAUMONKVSQSFGZ-MRXNPFEDSA-N
- SMILES
- CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@@H]2C2CCCC2)cc1
- Source
- ZINC000056557754
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 | 2.936 |
| LogS | -3.541 | LogD | 2.262 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.929 |
| HIA | 0.972 | F20 % | 0.996 |
| F30 % | 0.959 | Caco-2 | -5.067 |
| MDCK | -5.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.491 | PPB | 89.539 |
| VD | 0.469 | Fu | 0.943 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.531 |
| CYP2C19 inhibitor | 0.152 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.321 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.199 | CL | 0.222 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.914 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.528 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.057 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.138 | IGC50 | 2.75 |
| LC50FM | -2.091 | LC50DM | -1.574 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.023 | NR-Aromatase | 0.049 |
| NR-ER | 0.251 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.45 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.097 |
| SR-MMP | 0.76 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.