CAS RN: 1195968-02-5
Daidzein 7-O-beta-D-glucoside 4”-O-methylate
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1195968-02-5
- Purity/Analytical Methods: >99.0%
1195968-02-5 / 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
F21506
Basic Information
CAS
1195968-02-5
Multi CAS
Yes
Molecular Formula
C22H22O9
Molecular Weight
430.400000
Exact Mass
430.126382
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO
InChI
InChI=1S/C22H22O9/c1-28-21-17(9-23)31-22(20(27)19(21)26)30-13-6-7-14-16(8-13)29-10-15(18(14)25)11-2-4-12(24)5-3-11/h2-8,10,17,19-24,26-27H,9H2,1H3/t17-,19-,20-,21-,22-/m1/s1
InChIKey
BVKFFAQGFXJQBI-MSEOUXRUSA-N
Synonyms
F21506
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
108.77
TPSA
138.82
LogP / Solubility
WLOGP
1
MLOGP
0.91
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-4.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
Customers Also Viewed
-
2-AMINOPYRIDINE-4-BORONIC ACID PINACOL ESTER
- CAS RN: 1195995-72-2
- Product Code: SSC-020135
-
-
1H-Pyrrolo[3,2-c]pyridine-7-carboxylic acid, Methyl ester
- CAS RN: 1196047-26-3
- Product Code: SSC-020151
-
-
METHYL 4-((1R)-1-AMINO-2-HYDROXYETHYL)BENZOATE HCl
- CAS RN: 1196049-17-8
- Product Code: starshine_CAS1196049-17-8
- Purity/Analytical method: >99.0%
-
7-BROMO-2,3-DIHYDRO-1H-INDEN-1-OL
- CAS RN: 1196049-18-9
- Product Code: starshine_CAS1196049-18-9
- Purity/Analytical method: >99.0%
![CAS 1196047-26-3 1H-Pyrrolo[3,2-c]pyridine-7-carboxylic acid, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1196047-26-3.gif)
