CAS RN: 23666-13-9
VICENIN
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS23666-13-9
- Purity/Analytical Methods: >99.0%
23666-13-9 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Basic Information
CAS
23666-13-9
Multi CAS
No
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKey
FIAAVMJLAGNUKW-VQVVXJKKSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
15
H-bond donors
11
Molar refractivity
138.35
TPSA
271.2
LogP / Solubility
WLOGP
-2.39
MLOGP
-2.06
XLogP3
-2.3
Consensus LogP
-2.25
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately 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)
-8.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
-
-
-
-
Bis(t-butylacetoacetato)copper(II)
- CAS RN: 23670-45-3
- Product Code: starshine_CAS23670-45-3
- Purity/Analytical method: >99.0%
-
