Compound information
- Natural Products
- ZC2659510
- Molecular Formula
- C23H18N4O3
- Molecular Weight
- 398.137890436 g/mol
- Structure
-
- IUPAC Name
- 1-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-3-[(Z)-(2-hydroxy-1-naphthyl)methyleneamino]urea
- InChI
- InChI=1S/C23H18N4O3/c28-21-11-9-15-5-1-3-7-17(15)19(21)13-24-26-23(30)27-25-14-20-18-8-4-2-6-16(18)10-12-22(20)29/h1-14,28-29H,(H2,26,27,30)/b24-13-,25-14+
- InChI Key
- NZONBJBNHBVJMR-LZCXMDQRSA-N
- SMILES
- O=C(N/N=C\c1c(O)ccc2ccccc12)N/N=C/c1c(O)ccc2ccccc12
- Source
- ZINC000012367473
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 106.31 Å2 | LogP | 5.414 |
| LogS | -6.852 | LogD | 4.002 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.91 |
| HIA | 0.962 | F20 % | 0.857 |
| F30 % | 0.141 | Caco-2 | -5.018 |
| MDCK | -5.355 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.688 |
| VD | 0.333 | Fu | 2.017 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.874 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.461 | CYP2C19 substrate | 0.492 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.211 |
| CYP2D6 substrate | 0.708 | CYP2E1 substrate | 0.728 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 0.234 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.32 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.374 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.613 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.599 | IGC50 | 4.445 |
| LC50FM | 5.93 | LC50DM | 5.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.046 | NR-AR-LBD | 0.498 |
| NR-AhR | 0.822 | NR-Aromatase | 0.033 |
| NR-ER | 0.629 | NR-ER-LBD | 0.762 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.006 |
| SR-MMP | 0.968 | SR-p53 | 0.677 |
Similar covalent drugs
No similar covalent drugs found for this compound.