CAS RN: 125906-48-1
2-Naphthalenecarboxylic acid, 4-(D-glucopyranosyloxy)-1-hydroxy-3-(3-hydroxy-3-methylbutyl)-, methyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS125906-48-1
- Purity/Analytical Methods: >99.0%
125906-48-1 / methyl 1-hydroxy-3-(3-hydroxy-3-methylbutyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
Basic Information
CAS
125906-48-1
Multi CAS
No
Molecular Formula
C23H30O10
Molecular Weight
466.500000
Exact Mass
466.183897
SMILES
CC(C)(CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C23H30O10/c1-23(2,30)9-8-13-15(21(29)31-3)16(25)11-6-4-5-7-12(11)20(13)33-22-19(28)18(27)17(26)14(10-24)32-22/h4-7,14,17-19,22,24-28,30H,8-10H2,1-3H3/t14-,17-,18+,19-,22+/m1/s1
InChIKey
FREIIVNWXUSIHZ-PTSOYHJLSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
6
Molar refractivity
115.97
TPSA
166.14
LogP / Solubility
WLOGP
0.21
MLOGP
0.22
XLogP3
1.6
Consensus LogP
0.68
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-5.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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