Phenol
IUPAC NAme: -
CAS Number: 108-95-2
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
แต้ว |
- |
Cratoxylum formosum (Jack.) Dyer subsp. Pruniflorum |
Clusiaceae |
| 9 |
กระเบียน |
- |
Ceriscoides turgida (Roxb.) Tirveng. |
Rubiaceae |
2D Structure
Compound Properties
Smile
OC1=CC=CC=C1
Physicochemical Properties
| Formula |
C6H6O |
| Molecular wieght(g/mol) |
94.11 |
| Num. of Heavy atoms |
7 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
28.46 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
1.24 |
| XLOGP3 |
1.46 |
| WLOGP |
1.39 |
| MLOGP |
1.45 |
| Silicos-IT LOGP |
1.50 |
| Consensus LOGP |
1.41 |
Water Solubility
| ESOL |
|
| LogS |
-1.98 |
Solubility(mg/ml) |
9.91E-01 |
Solubility(mol/l) |
1.05E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.49 |
Solubility(mg/ml) |
3.04E+00 |
Solubility(mol/l) |
3.23E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.73 |
Solubility(mg/ml) |
1.74E+00 |
Solubility(mol/l) |
1.85E-02 |
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) |
-5.84 |
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 |
