Compound information
- Natural Products
- ZC441839
- Molecular Formula
- C19H24N4O
- Molecular Weight
- 324.195011388 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
- InChI
- InChI=1S/C19H24N4O/c1-21-14-16(12-20-21)17-11-18(17)19(24)23-9-7-22(8-10-23)13-15-5-3-2-4-6-15/h2-6,12,14,17-18H,7-11,13H2,1H3/t17-,18-/m0/s1
- InChI Key
- YTYHJSFTOMNBSM-ROUUACIJSA-N
- SMILES
- Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)cn1
- Source
- ZINC000071830399
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 41.37 Å2 | LogP | 1.546 |
| LogS | -1.946 | LogD | 2.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.605 | Pgp substrate | 0.961 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.947 | Caco-2 | -4.978 |
| MDCK | -4.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 50.432 |
| VD | 3.325 | Fu | 0.379 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.911 | CYP2B6 substrate | 0.793 |
| CYP2C19 inhibitor | 0.288 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.085 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.86 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.401 | CL | 9.685 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.168 | Hepatotoxicity | 0.353 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.738 |
| FDAMDD | 0.82 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.227 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.611 | IGC50 | 2.582 |
| LC50FM | -3.363 | LC50DM | -2.544 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.038 | NR-Aromatase | 0.018 |
| NR-ER | 0.29 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.112 | SR-ARE | 0.117 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.195 |
| SR-MMP | 0.008 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.