Compound information
- Natural Products
- ZC1317181
- Molecular Formula
- C11H7ClO
- Molecular Weight
- 190.018542524 g/mol
- Structure
-
- IUPAC Name
- 5-chloronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7ClO/c12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-7H
- InChI Key
- ZKTLLQZEGPAYNW-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2c(Cl)cccc12
- Source
- ZINC000034622648
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.502 |
| LogS | -3.875 | LogD | 3.048 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.95 | Caco-2 | -4.544 |
| MDCK | -4.51 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.932 | PPB | 90.007 |
| VD | 2.442 | Fu | 1.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.868 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.583 |
| CYP2C9 substrate | 0.067 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.842 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.826 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 7.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.248 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.128 | Skin Sensitization | 0.744 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.912 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.075 | IGC50 | 3.895 |
| LC50FM | 5.163 | LC50DM | 5.631 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.614 |
| NR-AhR | 0.671 | NR-Aromatase | 0.045 |
| NR-ER | 0.628 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.218 |
| SR-ATAD5 | 0.723 | SR-HSE | 0.574 |
| SR-MMP | 0.796 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.