CAS RN: 1291094-73-9
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Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1291094-73-9
- Purity/Analytical Methods: >99.0%
1291094-73-9 / (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
1291094-73-9
Multi CAS
No
Molecular Formula
C23H28O7
Molecular Weight
416.500000
Exact Mass
416.183503
SMILES
CCC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKey
XFJAMQQAAMJFGB-ZQGJOIPISA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
108.78
TPSA
108.61
LogP / Solubility
WLOGP
1.13
MLOGP
1.02
XLogP3
1.9
Consensus LogP
1.35
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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