CAS RN: 82508-32-5
NSC615487
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS82508-32-5
- Purity/Analytical Methods: >99.0%
82508-32-5 / 5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
Basic Information
CAS
82508-32-5
Multi CAS
Yes
Molecular Formula
C22H28O6
Molecular Weight
388.500000
Exact Mass
388.188589
InChI
InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1
InChIKey
GOHMRMDXUXWCDQ-MPVZDDSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.29
TPSA
89.9
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
2.7
Consensus LogP
3.24
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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)
-2.45
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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