Compound information
- Natural Products
- ZC1647015
- Molecular Formula
- C13H19N3O3
- Molecular Weight
- 265.142641468 g/mol
- Structure
-
- IUPAC Name
- 3-(4-nitrophenyl)-1,1-dipropyl-urea
- InChI
- InChI=1S/C13H19N3O3/c1-3-9-15(10-4-2)13(17)14-11-5-7-12(8-6-11)16(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)
- InChI Key
- GPCXMKCPLPHXMU-UHFFFAOYSA-N
- SMILES
- CCCN(CCC)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004776801
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 3.292 |
| LogS | -4.409 | LogD | 3.324 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.418 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.658 | Caco-2 | -4.699 |
| MDCK | -4.931 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.627 | PPB | 88.286 |
| VD | 0.868 | Fu | 0.689 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.263 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.884 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.91 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.486 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.226 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 6.779 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.535 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.426 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.323 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.728 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.591 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.582 | IGC50 | 3.947 |
| LC50FM | 4.627 | LC50DM | 4.698 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.88 | NR-Aromatase | 0.206 |
| NR-ER | 0.416 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.32 | SR-ARE | 0.569 |
| SR-ATAD5 | 0.503 | SR-HSE | 0.133 |
| SR-MMP | 0.934 | SR-p53 | 0.491 |
Similar covalent drugs
No similar covalent drugs found for this compound.