Compound information
- Natural Products
- ZC433159
- Molecular Formula
- C19H24N4O
- Molecular Weight
- 324.195011388 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-[(1S,2S)-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+/m1/s1
- InChI Key
- YTYHJSFTOMNBSM-MSOLQXFVSA-N
- SMILES
- Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)cn1
- Source
- ZINC000071830400
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 | 1.662 |
| LogS | -1.361 | LogD | 1.777 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.236 | Pgp substrate | 0.968 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.949 | Caco-2 | -4.886 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 44.473 |
| VD | 2.397 | Fu | 0.245 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.89 | CYP2B6 substrate | 0.84 |
| CYP2C19 inhibitor | 0.372 | CYP2C19 substrate | 0.99 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.64 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 9.706 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.403 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.691 |
| FDAMDD | 0.846 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.054 | Eye Corrosion | 0.032 |
| Eye Irritation | 0.211 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 2.56 |
| LC50FM | -0.606 | LC50DM | -2.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.067 | NR-Aromatase | 0.015 |
| NR-ER | 0.291 | NR-ER-LBD | 0.649 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.211 |
| SR-MMP | 0.007 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.