Compound information
- Natural Products
- ZC1083635
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.073558864 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- ANPLFFDSGDNJIK-SECBINFHSA-N
- SMILES
- C[C@@H](Oc1ccc2ccccc2c1C=O)C(=O)O
- Source
- ZINC000026506133
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 | 2.711 |
| LogS | -3.058 | LogD | 1.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.064 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.443 |
| MDCK | -4.674 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.928 | PPB | 67.169 |
| VD | 0.308 | Fu | 2.011 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.373 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.078 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.373 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.06 | CYP2E1 substrate | 0.423 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.734 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.884 | CL | 2.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.246 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.166 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.046 | Skin Sensitization | 0.038 |
| Carcinogenicity | 0.887 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.644 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.809 | IGC50 | 3.325 |
| LC50FM | 4.324 | LC50DM | 4.428 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.576 |
| NR-AhR | 0.328 | NR-Aromatase | 0.04 |
| NR-ER | 0.472 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.164 |
| SR-ATAD5 | 0.549 | SR-HSE | 0.055 |
| SR-MMP | 0.018 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.