Indole
IUPAC name: 1-indole
CAS Number: 120-72-9
Class: Indole
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
c1ccc2c(c1)[nH]cc2
Physicochemical Properties
| Formula |
C8H7N |
| Molecular wieght(g/mol) |
117.15 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
38.30 |
| TPSA (square Angstrom) |
15.79 |
Lipophilicity
| iLOGP |
1.43 |
| XLOGP3 |
2.05 |
| WLOGP |
2.17 |
| MLOGP |
1.57 |
| Silicos-IT LOGP |
2.66 |
| Consensus LOGP |
1.98 |
Water Solubility
| ESOL |
|
| LogS |
-2.60 |
Solubility(mg/ml) |
2.96E-01 |
Solubility(mol/l) |
2.52E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.01 |
Solubility(mg/ml) |
1.14E+00 |
Solubility(mol/l) |
9.77E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.23 |
Solubility(mg/ml) |
6.90E-02 |
Solubility(mol/l) |
5.89E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.56 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| 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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
