CAS RN: 96405-62-8
goniotriol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250911 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS96405-62-8
- Purity/Analytical Methods: >99.0%
96405-62-8 / (2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one
Basic Information
CAS
96405-62-8
Multi CAS
Yes
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
InChI
InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11+,12+,13+/m0/s1
InChIKey
AWCDBKHWVKLXEE-WKSBVSIWSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
62.44
TPSA
86.99
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.06
XLogP3
0.4
Consensus LogP
0.09
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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