CAS RN: 530-14-3
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260516 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS530-14-3
- Purity/Analytical Methods: >99.0%
530-14-3 / 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Basic Information
CAS
530-14-3
Multi CAS
Yes
Molecular Formula
C14H18O7
Molecular Weight
298.290000
Exact Mass
298.105253
InChI
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
GOZCEKPKECLKNO-RKQHYHRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
70.84
TPSA
116.45
LogP / Solubility
WLOGP
-0.93
MLOGP
-0.81
XLogP3
-0.7
Consensus LogP
-0.81
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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