CAS RN: 82508-34-7
Methylpseudolarate B
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS82508-34-7
- Purity/Analytical Methods: >99.0%
82508-34-7 / methyl (1R,7S,8S,9R)-7-acetyloxy-9-(5-methoxy-4-methyl-5-oxopenta-1,3-dienyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
Basic Information
CAS
82508-34-7
Multi CAS
Yes
Molecular Formula
C24H30O8
Molecular Weight
446.500000
Exact Mass
446.194068
InChI
InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
InChIKey
DXNRJQIZAXOHQJ-KYNXZXPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
113.01
TPSA
105.2
LogP / Solubility
WLOGP
2.96
MLOGP
2.63
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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
Yes
Log Kp (skin permeation)
-3.34
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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