Compound information
- Natural Products
- ZC878479
- Molecular Formula
- C18H19N5O4
- Molecular Weight
- 369.143704088 g/mol
- Structure
-
- IUPAC Name
- [3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]urea
- InChI
- InChI=1S/C18H19N5O4/c19-18(25)20-14-5-3-4-13(12-14)17(24)22-10-8-21(9-11-22)15-6-1-2-7-16(15)23(26)27/h1-7,12H,8-11H2,(H3,19,20,25)
- InChI Key
- SRCVEAMSDQQPFT-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
- Source
- ZINC000014896042
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 121.81 Å2 | LogP | 1.623 |
| LogS | -3.055 | LogD | 2.38 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.214 | Pgp substrate | 0.05 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.835 | Caco-2 | -5.009 |
| MDCK | -4.939 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 93.382 |
| VD | 0.626 | Fu | 1.036 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.506 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.653 |
| CYP2C9 substrate | 0.635 | CYP2D6 inhibitor | 0.515 |
| CYP2D6 substrate | 0.776 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.133 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.241 | CL | 0.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.683 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.577 | Rat Oral Acute Toxicity | 0.336 |
| FDAMDD | 0.348 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.382 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.015 | IGC50 | 2.577 |
| LC50FM | -2.355 | LC50DM | -6.102 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.59 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.611 | NR-Aromatase | 0.022 |
| NR-ER | 0.546 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.803 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.124 |
| SR-MMP | 0.116 | SR-p53 | 0.322 |
Similar covalent drugs
No similar covalent drugs found for this compound.