Compound information
- Natural Products
- ZC1769741
- Molecular Formula
- C19H20N4O2
- Molecular Weight
- 336.15862588 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N4O2/c1-14-20-17-13-15(7-8-18(17)25-14)21-19(24)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,21,24)
- InChI Key
- MKGJBTCQXSKOTP-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc2o1
- Source
- ZINC000000470616
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.61 Å2 | LogP | 3.174 |
| LogS | -4.656 | LogD | 3.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.675 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.96 | Caco-2 | -4.842 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 93.427 |
| VD | 0.994 | Fu | 1.341 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.649 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.469 |
| CYP2C9 substrate | 0.769 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 5.007 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.161 | Hepatotoxicity | 0.751 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.783 |
| FDAMDD | 0.683 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.971 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 3.318 |
| LC50FM | -4.188 | LC50DM | -7.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.94 | NR-Aromatase | 0.031 |
| NR-ER | 0.72 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.566 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.733 | SR-HSE | 0.163 |
| SR-MMP | 0.206 | SR-p53 | 0.738 |
Similar covalent drugs
No similar covalent drugs found for this compound.