CAS RN: 2169998-23-4
(2-Chloro-5-((3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)(4-ethoxyphenyl)methanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2169998-23-4
- Purity/Analytical Methods: >99.0%
2169998-23-4 / [2-chloro-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
Basic Information
CAS
2169998-23-4
Multi CAS
No
Molecular Formula
C21H23ClO7
Molecular Weight
422.900000
Exact Mass
422.113231
SMILES
CCOC1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H23ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16,18-21,23,25-27H,2,10H2,1H3/t16-,18+,19+,20-,21+/m1/s1
InChIKey
YPBPJGIQJRTYNA-RQSWOZRGSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
105.22
TPSA
116.45
LogP / Solubility
WLOGP
1.48
MLOGP
1.33
XLogP3
1.8
Consensus LogP
1.54
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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