hexanoic acid
IUPAC name: hexanoic acid
CAS Number: 142-62-1
Class: Organic acid
Mushrooms contain this compound
6 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 22 | เห็ดตับเต่าขนมปังกะโหลก | Penny bun | Boletus edulis Bull. ex Fr. | Boletaceae |
| 5 | เห็ดนางรมขาว | Oyster mushroom | Pleurotus ostreatus (Jacq.ex.Fr) Kummer | Pleurotaceae |
| 6 | เห็ดนางฟ้า | Lung Oyster | Pleurotus sajor-caju (Fr.) Sing | Pleurotaceae |
| 9 | เห็ดหูหนู | Jew's ear | Auricularia auricular-judae (Hooker) Underw. | Auriculariaceae |
| 25 | เห็ดขอนขาว | - | Lentinus squarrosulus Mont. | Polyporaceae |
| 26 | เห็ดข้าวตอก | - | Termitomyces microcarpus (Berk. & Br.) | Lyophyllaceae |
3D Structure
2D Structure
Compound Properties
SMILES
CCCCCC(=O)OPhysicochemical Properties
| Formula | C6H12O2 |
| Molecular wieght(g/mol) | 116.16 |
| Num. of Heavy atoms | 8 |
| Num. of Aromatic Heavy atoms | 0 |
| Fraction Csp3 | 0.83 |
| Num. of Rotatable bonds | 4 |
| Num. of H-bond acceptors | 2 |
| Num. of H-bonds donors | 1 |
| Molar Refractivity | 32.73 |
| TPSA (square Angstrom) | 37.30 |
Lipophilicity
| iLOGP | 1.57 |
| XLOGP3 | 1.92 |
| WLOGP | 1.65 |
| MLOGP | 1.27 |
| Silicos-IT LOGP | 0.93 |
| Consensus LOGP | 1.47 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -1.51 | Solubility(mg/ml) | 3.62E+00 | Solubility(mol/l) | 3.12E-02 | Class | Very soluble |
| Ali | |||||||
| LogS | -2.33 | Solubility(mg/ml) | 5.47E-01 | Solubility(mol/l) | 4.71E-03 | Class | Soluble |
| Silicos-IT | |||||||
| LogS | -1.21 | Solubility(mg/ml) | 7.23E+00 | Solubility(mol/l) | 6.22E-02 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | High |
| BBB permeant | Yes |
| Pgp substrate | No |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | No |
| CYP3A4 inhibitor | No |
| Log Kp (skin permeation) (cm/s) | -5.65 |
Druglikeness
| Lipinski Num. violations | 0 |
| Ghose Num. violations | 2 |
| Veber Num. violations | 0 |
| Egan Num. violations | 0 |
| Muegge Num. violations | 1 |
| Bioavailability Score | 0.56 |
Medicinal Chemistry
| PAINS Num. of alerts | 0 |
| Brenk Num. of alerts | 0 |
| Leadlikeness Num. of violations | 1 |
| Synthetic Accessibility | 1.17 |
Biological Activity
| Biological Activity | JID |
|---|