Cedrol
IUPAC name: (1,2,5,7,8)-2,6,6,8-tetramethyltricyclo[5.3.1.0]undecan-8-ol
CAS Number: 77-53-2
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O
Physicochemical Properties
| Formula |
C15H26O |
| Molecular wieght(g/mol) |
222.37 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
68.56 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
2.99 |
| XLOGP3 |
3.88 |
| WLOGP |
3.61 |
| MLOGP |
3.81 |
| Silicos-IT LOGP |
3.40 |
| Consensus LOGP |
3.54 |
Water Solubility
| ESOL |
|
| LogS |
-3.66 |
Solubility(mg/ml) |
4.83E-02 |
Solubility(mol/l) |
2.17E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.00 |
Solubility(mg/ml) |
2.21E-02 |
Solubility(mol/l) |
9.95E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.18 |
Solubility(mg/ml) |
1.46E-01 |
Solubility(mol/l) |
6.55E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.90 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.39 |
