4,6-dimethoxy-3-phenylindole
IUPAC name: 4,6-Dimethoxy-3-phenylindole
CAS Number: 105776-29-2
Class: Indole
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
COc1cc(OC)cc2c1c(c[nH]2)c1ccccc1
Physicochemical Properties
| Formula |
C16H15NO2 |
| Molecular wieght(g/mol) |
253.30 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
15 |
| Fraction Csp3 |
0.12 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
76.72 |
| TPSA (square Angstrom) |
34.25 |
Lipophilicity
| iLOGP |
2.58 |
| XLOGP3 |
3.62 |
| WLOGP |
3.85 |
| MLOGP |
2.29 |
| Silicos-IT LOGP |
4.12 |
| Consensus LOGP |
3.29 |
Water Solubility
| ESOL |
|
| LogS |
-4.08 |
Solubility(mg/ml) |
2.12E-02 |
Solubility(mol/l) |
8.37E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.03 |
Solubility(mg/ml) |
2.38E-02 |
Solubility(mol/l) |
9.40E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-6.06 |
Solubility(mg/ml) |
2.21E-04 |
Solubility(mol/l) |
8.71E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.27 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.25 |
