Compound information
- Natural Products
- ZC2038372
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-[(1S)-1-methylpropoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H16O2/c1-3-11(2)17-15-9-8-12-6-4-5-7-13(12)14(15)10-16/h4-11H,3H2,1-2H3/t11-/m0/s1
- InChI Key
- VWNAJPLWHIMNSH-NSHDSACASA-N
- SMILES
- CC[C@H](C)Oc1ccc2ccccc2c1C=O
- Source
- ZINC000005656405
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.152 |
| LogS | -4.906 | LogD | 3.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.012 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.954 | Caco-2 | -4.462 |
| MDCK | -4.518 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.463 | PPB | 80.227 |
| VD | 2.786 | Fu | 1.739 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.741 | CYP2C9 inhibitor | 0.946 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.7 |
| CYP3A4 inhibitor | 0.247 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.48 | CL | 8.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.893 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.209 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.1 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.897 | Eye Corrosion | 0.748 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.154 | IGC50 | 4.208 |
| LC50FM | 5.399 | LC50DM | 5.488 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.522 |
| NR-AhR | 0.717 | NR-Aromatase | 0.306 |
| NR-ER | 0.668 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.151 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.576 |
| SR-MMP | 0.849 | SR-p53 | 0.87 |
Similar covalent drugs
No similar covalent drugs found for this compound.