Compound information
- Natural Products
- ZC900304
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-hydroxyphenyl)methyl]-N-(4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O2/c22-16-3-1-2-14(12-16)13-20-8-10-21(11-9-20)17(23)19-15-4-6-18-7-5-15/h1-7,12,22H,8-11,13H2,(H,18,19,23)
- InChI Key
- KXYVBRAPTFALHF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)N1CCN(Cc2cccc(O)c2)CC1
- Source
- ZINC000058202789
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.7 Å2 | LogP | 0.917 |
| LogS | -2.035 | LogD | 2.026 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.818 |
| HIA | 0.878 | F20 % | 0.642 |
| F30 % | 0.504 | Caco-2 | -5.052 |
| MDCK | -5.653 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.762 | PPB | 53.209 |
| VD | 1.311 | Fu | 0.262 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 0.112 | CYP2D6 inhibitor | 0.957 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.817 |
| CYP3A4 inhibitor | 0.894 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 14.36 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.262 | Hepatotoxicity | 0.474 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.711 |
| FDAMDD | 0.597 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.262 | IGC50 | 2.843 |
| LC50FM | 0.995 | LC50DM | -1.257 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.83 | NR-Aromatase | 0.024 |
| NR-ER | 0.416 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.489 | SR-HSE | 0.244 |
| SR-MMP | 0.045 | SR-p53 | 0.112 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.