CAS RN: 58139-12-1
Alashinol G
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS58139-12-1
- Purity/Analytical Methods: >99.0%
58139-12-1 / (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol
Basic Information
CAS
58139-12-1
Multi CAS
Yes
Molecular Formula
C20H26O7
Molecular Weight
378.400000
Exact Mass
378.167853
InChI
InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m0/s1
InChIKey
INPPVVSEQRZCLJ-MGPUTAFESA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
5
Molar refractivity
99.34
TPSA
119.61
LogP / Solubility
WLOGP
1.23
MLOGP
1.11
XLogP3
1.5
Consensus LogP
1.28
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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