CAS RN: 80681-44-3
SEC-O-GLUCOSYLHAMAUDOL
Product Availability
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5 package records3 with current stock3 grade groups
- Product code: starshine_CAS80681-44-3
- Purity/Analytical Methods: >99.0%
80681-44-3 / (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
Basic Information
CAS
80681-44-3
Multi CAS
Yes
Molecular Formula
C21H26O10
Molecular Weight
438.400000
Exact Mass
438.152597
InChI
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1
InChIKey
QVUPQEXKTXSMKX-JJDILSOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
105.94
TPSA
159.05
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.23
XLogP3
0.5
Consensus LogP
-0.01
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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