CAS RN: 82508-36-9
Demethoxydeacetoxypseudolaric acid B
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS82508-36-9
- Purity/Analytical Methods: >99.0%
82508-36-9 / (1R,7S,8R,9R)-9-(4-carboxypenta-1,3-dienyl)-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
Basic Information
CAS
82508-36-9
Multi CAS
Yes
Molecular Formula
C20H24O7
Molecular Weight
376.400000
Exact Mass
376.152203
InChI
InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1
InChIKey
QPFFEVMIQIJTGZ-XYWPTNBISA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.71
TPSA
121.13
LogP / Solubility
WLOGP
2.21
MLOGP
1.97
XLogP3
1.4
Consensus LogP
1.86
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
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
6.5
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