Butin
IUPAC NAme: -
CAS Number: 492-14-8
Class: -
Plants contain this compound
1 plants
HerbID |
Thai name |
Common name |
Scientific name |
Family |
33 |
ชะเอมป่า |
- |
Albizia myriophylla Benth. |
Fabaceae |
2D Structure
Compound Properties
Smile
OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1
Physicochemical Properties
Formula |
C15H12O5 |
Molecular wieght(g/mol) |
272.25 |
Num. of Heavy atoms |
20 |
Num. of Aromatic Heavy atoms |
12 |
Fraction Csp3 |
0.13 |
Num. of Rotatable bonds |
1 |
Num. of H-bond acceptors |
5 |
Num. of H-bonds donors |
3 |
Molar Refractivity |
71.57 |
TPSA (square Angstrom) |
86.99 |
Lipophilicity
iLOGP |
1.30 |
XLOGP3 |
1.94 |
WLOGP |
2.19 |
MLOGP |
0.71 |
Silicos-IT LOGP |
2.05 |
Consensus LOGP |
1.64 |
Water Solubility
ESOL |
|
LogS |
-3.13 |
Solubility(mg/ml) |
2.03E-01 |
Solubility(mol/l) |
7.44E-04 |
Class |
Soluble |
Ali |
|
LogS |
-3.39 |
Solubility(mg/ml) |
1.11E-01 |
Solubility(mol/l) |
4.06E-04 |
Class |
Soluble |
Silicos-IT |
|
LogS |
-3.42 |
Solubility(mg/ml) |
1.04E-01 |
Solubility(mol/l) |
3.82E-04 |
Class |
Soluble |
Pharmacokinetics
GI absorbtion |
High |
BBB permeant |
No |
Pgp substrate |
Yes |
CYP1A2 inhibitor |
No |
CYP2C19 inhibitor |
No |
CYP2C9 inhibitor |
No |
CYP2D6 inhibitor |
No |
CYP3A4 inhibitor |
No |
Log Kp (skin permeation) (cm/s) |
-6.58 |
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 |
1 |
Brenk Num. of alerts |
1 |
Leadlikeness Num. of violations |
0 |
Synthetic Accessibility |
3.05 |