CAS RN: 99-18-3
PRUNASIN
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260102 | 2.5mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS99-18-3
- Purity/Analytical Methods: >99.0%
99-18-3 / (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Basic Information
CAS
99-18-3
Multi CAS
Yes
Molecular Formula
C14H17NO6
Molecular Weight
295.290000
Exact Mass
295.105587
InChI
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
ZKSZEJFBGODIJW-GMDXDWKASA-N
Physical Properties
Melting Point
147 - 148 °C
Physical Description
Solid
State
Solid
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
69.65
TPSA
123.17
LogP / Solubility
WLOGP
-0.93
MLOGP
-0.81
XLogP3
-0.7
Consensus LogP
-0.81
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-5.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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