Compound information
- Natural Products
- ZC1207222
- Molecular Formula
- C15H20ClN3O
- Molecular Weight
- 293.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-cyclopropyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H20ClN3O/c1-11-2-3-12(16)10-14(11)18-6-8-19(9-7-18)15(20)17-13-4-5-13/h2-3,10,13H,4-9H2,1H3,(H,17,20)
- InChI Key
- BNCIYCUXEGQAEY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)NC2CC2)CC1
- Source
- ZINC000008747299
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.508 |
| LogS | -3.875 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.468 | Pgp substrate | 0.998 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.767 |
| MDCK | -5.189 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.206 | PPB | 81.196 |
| VD | 1.16 | Fu | 0.79 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.109 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.404 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.823 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.491 |
| CYP2C9 substrate | 0.711 | CYP2D6 inhibitor | 0.212 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.443 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.187 | CL | 2.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.253 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.674 |
| FDAMDD | 0.53 | Skin Sensitization | 0.522 |
| Carcinogenicity | 0.767 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.27 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 2.716 |
| LC50FM | -2.817 | LC50DM | -3.6 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.442 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.167 | NR-Aromatase | 0.034 |
| NR-ER | 0.346 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.166 |
| SR-MMP | 0.013 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.