CAS RN: 25954-44-3
GENTIANOSE, Analytical reference
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LING889648
25954-44-3 / (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
25954-44-3
Multi CAS
No
Molecular Formula
C18H32O16
Molecular Weight
504.400000
Exact Mass
504.169035
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
InChIKey
MUPFEKGTMRGPLJ-WSCXOGSTSA-N
Physical Properties
Melting Point
212 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
11
Molar refractivity
101.27
TPSA
268.68
LogP / Solubility
WLOGP
-7.57
MLOGP
-6.63
XLogP3
-5.8
Consensus LogP
-6.67
Log S (ESOL)
2.33
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.39
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
