CAS RN: 110538-20-0
6,11-Di-O-acetylalbrassitriol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260107 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS110538-20-0
- Purity/Analytical Methods: >99.0%
110538-20-0 / (4-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)methyl acetate
6,11-Di-O-acetylalbrassitriol | (4-Acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)methyl acetate | 611-Di-O-acetylalbrassitriol
Basic Information
CAS
110538-20-0
Multi CAS
Yes
Molecular Formula
C19H30O5
Molecular Weight
338.400000
Exact Mass
338.209324
SMILES
CC1=CC(C2C(CCCC2(C1(COC(=O)C)O)C)(C)C)OC(=O)C
InChI
InChI=1S/C19H30O5/c1-12-10-15(24-14(3)21)16-17(4,5)8-7-9-18(16,6)19(12,22)11-23-13(2)20/h10,15-16,22H,7-9,11H2,1-6H3
InChIKey
FFFMHWNOQJZHOI-UHFFFAOYSA-N
Synonyms
6,11-Di-O-acetylalbrassitriol
(4-Acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)methyl acetate
611-Di-O-acetylalbrassitriol
orb1683415
CHEBI:201648
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.12
TPSA
72.83
LogP / Solubility
WLOGP
3
MLOGP
2.66
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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