Compound information
- Natural Products
- ZC3003039
- Molecular Formula
- C21H30N2O3S
- Molecular Weight
- 390.19771382 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-cyclopentyl-N-(4-cyclopentylsulfonylphenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H30N2O3S/c24-21(23-15-5-10-20(23)16-6-1-2-7-16)22-17-11-13-19(14-12-17)27(25,26)18-8-3-4-9-18/h11-14,16,18,20H,1-10,15H2,(H,22,24)/t20-/m1/s1
- InChI Key
- HQJRYPWYXWSEOQ-HXUWFJFHSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC[C@@H]1C1CCCC1
- Source
- ZINC000056602798
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 4.444 |
| LogS | -4.462 | LogD | 3.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.043 |
| HIA | 0.966 | F20 % | 0.996 |
| F30 % | 0.974 | Caco-2 | -4.683 |
| MDCK | -5.53 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.244 | PPB | 97.12 |
| VD | 1.002 | Fu | 1.634 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.368 |
| CYP2A6 substrate | 0.367 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.625 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.284 |
| CYP2C9 substrate | 0.229 | CYP2D6 inhibitor | 0.31 |
| CYP2D6 substrate | 0.645 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.287 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 1.549 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.927 | Hepatotoxicity | 0.896 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.377 | Skin Sensitization | 0.027 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.097 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.268 | IGC50 | 3.887 |
| LC50FM | -5.24 | LC50DM | -1.151 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.096 | NR-Aromatase | 0.937 |
| NR-ER | 0.365 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.588 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.134 |
| SR-MMP | 0.926 | SR-p53 | 0.198 |
Similar covalent drugs
No similar covalent drugs found for this compound.