1,54-dibromotetrapentacontane
IUPAC name: 1,54-dibromotetrapentacontane
CAS Number: 852228-22-9
Class: Alkane
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
BrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
Physicochemical Properties
| Formula |
C54H108Br2 |
| Molecular wieght(g/mol) |
917.24 |
| Num. of Heavy atoms |
56 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
53 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
277.43 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
13.95 |
| XLOGP3 |
29.17 |
| WLOGP |
22.06 |
| MLOGP |
13.03 |
| Silicos-IT LOGP |
24.20 |
| Consensus LOGP |
20.48 |
Water Solubility
| ESOL |
|
| LogS |
-20.41 |
Solubility(mg/ml) |
3.60E-18 |
Solubility(mol/l) |
3.93E-21 |
Class |
Insoluble |
| Ali |
|
| LogS |
-29.82 |
Solubility(mg/ml) |
1.39E-27 |
Solubility(mol/l) |
1.51E-30 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-22.64 |
Solubility(mg/ml) |
2.08E-20 |
Solubility(mol/l) |
2.27E-23 |
Class |
Insoluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
8.82 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
4 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
9.07 |
