Compound information
- Natural Products
- ZC2564652
- Molecular Formula
- C22H29N3O2
- Molecular Weight
- 367.225977168 g/mol
- Structure
-
- IUPAC Name
- N-(4-isopropylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H29N3O2/c1-17(2)19-7-9-20(10-8-19)23-22(26)25-13-11-24(12-14-25)16-18-5-4-6-21(15-18)27-3/h4-10,15,17H,11-14,16H2,1-3H3,(H,23,26)
- InChI Key
- HNKQECJMRGIPAL-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1
- Source
- ZINC000020550332
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.058 |
| LogS | -4.385 | LogD | 4.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.981 |
| HIA | 0.969 | F20 % | 0.987 |
| F30 % | 0.853 | Caco-2 | -4.771 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.201 | PPB | 96.019 |
| VD | 1.327 | Fu | 1.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.522 |
| CYP2C9 substrate | 0.832 | CYP2D6 inhibitor | 0.945 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.156 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.369 | CL | 9.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.448 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.712 |
| FDAMDD | 0.389 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 4.145 |
| LC50FM | 4.194 | LC50DM | 0.309 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.456 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.64 | NR-Aromatase | 0.04 |
| NR-ER | 0.334 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.09 |
| SR-MMP | 0.052 | SR-p53 | 0.079 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.