Compound information
- Natural Products
- ZC3012867
- Molecular Formula
- C21H30N2O3S
- Molecular Weight
- 390.19771382 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- HQJRYPWYXWSEOQ-FQEVSTJZSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC[C@H]1C1CCCC1
- Source
- ZINC000056602799
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 | 4.391 |
| LogS | -4.639 | LogD | 3.644 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.397 |
| HIA | 0.958 | F20 % | 0.996 |
| F30 % | 0.952 | Caco-2 | -4.69 |
| MDCK | -5.491 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 99.944 |
| VD | 0.812 | Fu | 1.869 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.371 |
| CYP2A6 substrate | 0.351 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.45 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.276 |
| CYP2D6 substrate | 0.696 | CYP2E1 substrate | 0.175 |
| CYP3A4 inhibitor | 0.392 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 1.557 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.956 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.073 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.417 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.381 | IGC50 | 3.923 |
| LC50FM | -5.811 | LC50DM | -1.524 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.117 | NR-Aromatase | 0.967 |
| NR-ER | 0.543 | NR-ER-LBD | 0.66 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.758 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.189 |
| SR-MMP | 0.91 | SR-p53 | 0.429 |
Similar covalent drugs
No similar covalent drugs found for this compound.