CAS RN: 1809980-25-3
(1(10)E,2R*,5R*)-2-methoxy-5-acetoxyfuranogermacr-1(10)-en-6-one
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1809980-25-3
- Purity/Analytical Methods: >99.0%
1809980-25-3 / [(5R,6R,8R,9E)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
Basic Information
CAS
1809980-25-3
Multi CAS
No
Molecular Formula
C18H24O5
Molecular Weight
320.400000
Exact Mass
320.162374
SMILES
C[C@@H]1C[C@H](/C=C(/CC2=C(C(=CO2)C)C(=O)[C@@H]1OC(=O)C)\C)OC
InChI
InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3
InChIKey
DCFSJMWNJKXQCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
85.37
TPSA
65.74
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
2.7
Consensus LogP
2.94
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-2.37
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
5.5
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