Erinacol
IUPAC name: (3,5,6,10)-3,5,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10-octahydrocyclohepta[e]inden-6-ol
CAS Number: 796871-88-0
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 4 |
เห็ดหัวลิง |
Lion's Mane |
Hericium erinaceus
|
Hericiaceae |
2D Structure
Compound Properties
SMILES
CC1=C[C@H](O)[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C
Physicochemical Properties
| Formula |
C20H32O |
| Molecular wieght(g/mol) |
288.47 |
| Num. of Heavy atoms |
21 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
91.61 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
3.55 |
| XLOGP3 |
4.36 |
| WLOGP |
5.26 |
| MLOGP |
4.75 |
| Silicos-IT LOGP |
4.73 |
| Consensus LOGP |
4.53 |
Water Solubility
| ESOL |
|
| LogS |
-4.31 |
Solubility(mg/ml) |
1.42E-02 |
Solubility(mol/l) |
4.91E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.50 |
Solubility(mg/ml) |
9.11E-03 |
Solubility(mol/l) |
3.16E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.41 |
Solubility(mg/ml) |
1.13E-02 |
Solubility(mol/l) |
3.93E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.96 |
Druglikeness
| Lipinski Num. violations |
1 |
| 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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.07 |
