Compound information
- Natural Products
- ZC1875413
- Molecular Formula
- C19H21ClN4O
- Molecular Weight
- 356.140388972 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(6-cyclopropylpyrimidin-4-yl)methanone
- InChI
- InChI=1S/C19H21ClN4O/c1-13-2-5-15(20)10-18(13)23-6-8-24(9-7-23)19(25)17-11-16(14-3-4-14)21-12-22-17/h2,5,10-12,14H,3-4,6-9H2,1H3
- InChI Key
- MABUVDIAZBDMIU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(C3CC3)ncn2)CC1
- Source
- ZINC001888857097
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 3.665 |
| LogS | -4.574 | LogD | 3.283 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.781 | Pgp substrate | 0.057 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.963 | Caco-2 | -4.497 |
| MDCK | -4.878 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 98.458 |
| VD | 1.218 | Fu | 1.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.434 | CYP1A2 substrate | 0.605 |
| CYP2A6 substrate | 0.321 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.657 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 2.379 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.962 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.736 |
| FDAMDD | 0.673 | Skin Sensitization | 0.027 |
| Carcinogenicity | 0.516 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.191 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.354 | IGC50 | 3.555 |
| LC50FM | -12.291 | LC50DM | -1.355 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.711 | NR-Aromatase | 0.083 |
| NR-ER | 0.419 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.199 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.592 | SR-HSE | 0.208 |
| SR-MMP | 0.015 | SR-p53 | 0.178 |
Similar covalent drugs
No similar covalent drugs found for this compound.