Compound information
- Natural Products
- ZC1085741
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.073558864 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[(1-formyl-2-naphthyl)oxy]propanoic acid
- InChI
- InChI=1S/C14H12O4/c1-9(14(16)17)18-13-7-6-10-4-2-3-5-11(10)12(13)8-15/h2-9H,1H3,(H,16,17)/t9-/m0/s1
- InChI Key
- ANPLFFDSGDNJIK-VIFPVBQESA-N
- SMILES
- C[C@H](Oc1ccc2ccccc2c1C=O)C(=O)O
- Source
- ZINC000026506138
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 2.758 |
| LogS | -2.941 | LogD | 1.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.622 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.643 | PPB | 66.571 |
| VD | 0.33 | Fu | 1.785 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.154 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.13 | CYP2E1 substrate | 0.145 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.576 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.839 | CL | 2.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.139 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.044 | Skin Sensitization | 0.041 |
| Carcinogenicity | 0.963 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.545 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.027 | IGC50 | 3.411 |
| LC50FM | 4.314 | LC50DM | 4.651 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.34 | NR-AR-LBD | 0.593 |
| NR-AhR | 0.519 | NR-Aromatase | 0.117 |
| NR-ER | 0.518 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.089 |
| SR-ATAD5 | 0.693 | SR-HSE | 0.065 |
| SR-MMP | 0.024 | SR-p53 | 0.775 |
Similar covalent drugs
No similar covalent drugs found for this compound.