Heptanal
IUPAC name: Heptanal
CAS Number: 111-71-7
Class: Aldehyde
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
CCCCCCC=O
Physicochemical Properties
| Formula |
C7H14O |
| Molecular wieght(g/mol) |
114.19 |
| Num. of Heavy atoms |
8 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
35.96 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
2.01 |
| XLOGP3 |
2.32 |
| WLOGP |
2.16 |
| MLOGP |
1.74 |
| Silicos-IT LOGP |
2.02 |
| Consensus LOGP |
2.05 |
Water Solubility
| ESOL |
|
| LogS |
-1.68 |
Solubility(mg/ml) |
2.39E+00 |
Solubility(mol/l) |
2.09E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.32 |
Solubility(mg/ml) |
5.50E-01 |
Solubility(mol/l) |
4.82E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.18 |
Solubility(mg/ml) |
7.51E-01 |
Solubility(mol/l) |
6.58E-03 |
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) |
-5.35 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.33 |
