Compound information
- Natural Products
- ZC2779357
- Molecular Formula
- C18H13ClO2
- Molecular Weight
- 296.060407336 g/mol
- Structure
-
- IUPAC Name
- 2-[(2-chlorophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H13ClO2/c19-17-8-4-2-6-14(17)12-21-18-10-9-13-5-1-3-7-15(13)16(18)11-20/h1-11H,12H2
- InChI Key
- NPVLNNGAXLZCBX-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccccc2Cl)ccc2ccccc12
- Source
- ZINC000004739292
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.716 |
| LogS | -5.524 | LogD | 3.933 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.004 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.928 | Caco-2 | -4.658 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.103 | PPB | 98.975 |
| VD | 1.814 | Fu | 1.668 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.175 |
| CYP2D6 substrate | 0.928 | CYP2E1 substrate | 0.646 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.256 | CL | 9.293 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.537 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.283 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.193 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.725 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.834 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.447 | IGC50 | 4.756 |
| LC50FM | 5.637 | LC50DM | 6.163 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.734 |
| NR-AhR | 0.843 | NR-Aromatase | 0.352 |
| NR-ER | 0.76 | NR-ER-LBD | 0.705 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.596 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.824 |
| SR-MMP | 0.894 | SR-p53 | 0.921 |
Similar covalent drugs
No similar covalent drugs found for this compound.