Safrole
IUPAC NAme: -
CAS Number: 94-59-7
Class: -
Plants contain this compound
6 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
| 22 |
การบูร |
- |
Cinnamomum camphora (L.) J.Presl |
Lauraceae |
| 22 |
การบูร |
- |
Cinnamomum camphora (L.) J.Presl |
Lauraceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Apiaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Umbelliferae |
| 71 |
โกฐเชียง |
- |
Angelica sinensis (Oliv.) Diels |
Umbelliferae |
2D Structure
Compound Properties
Smile
C=CCC1=CC=C2OCOC2=C1
Physicochemical Properties
| Formula |
C10H10O2 |
| Molecular wieght(g/mol) |
162.19 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
46.61 |
| TPSA (square Angstrom) |
18.46 |
Lipophilicity
| iLOGP |
2.46 |
| XLOGP3 |
2.96 |
| WLOGP |
2.14 |
| MLOGP |
2.02 |
| Silicos-IT LOGP |
3.01 |
| Consensus LOGP |
2.52 |
Water Solubility
| ESOL |
|
| LogS |
-2.95 |
Solubility(mg/ml) |
1.83E-01 |
Solubility(mol/l) |
1.13E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.01 |
Solubility(mg/ml) |
1.58E-01 |
Solubility(mol/l) |
9.76E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.99 |
Solubility(mg/ml) |
1.66E-01 |
Solubility(mol/l) |
1.02E-03 |
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) |
-5.19 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.10 |
