CAS RN: 288259-72-3
Denudanolide A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS288259-72-3
- Purity/Analytical Methods: >99.0%
288259-72-3 / (1R,5S,8R,9R)-8-(1,3-benzodioxol-5-yl)-5-methoxy-9-methyl-3-prop-2-enyl-6-oxabicyclo[3.2.2]non-3-ene-2,7-dione
Basic Information
CAS
288259-72-3
Multi CAS
Yes
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
InChI
InChI=1S/C20H20O6/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(22)26-20)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17H,1,5,10H2,2-3H3/t11-,16+,17-,20-/m1/s1
InChIKey
CCGXHZFEGSPDIC-GLRCHQFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
91.7
TPSA
71.06
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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
Yes
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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