CAS RN: 29748-10-5
Loganetin
Product Availability
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5 package records3 with current stock3 grade groups
- Product code: starshine_CAS29748-10-5
- Purity/Analytical Methods: >99.0%
29748-10-5 / methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
29748-10-5
Multi CAS
Yes
Molecular Formula
C11H16O5
Molecular Weight
228.240000
Exact Mass
228.099774
InChI
InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
InChIKey
XWOHZIIPBYAMJX-KHBMLBSESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.96
TPSA
75.99
LogP / Solubility
WLOGP
0.03
MLOGP
0.03
XLogP3
0.2
Consensus LogP
0.09
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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