CAS RN: 80508-81-2
glaucocalyxin B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS80508-81-2
- Purity/Analytical Methods: >99.0%
80508-81-2 / [(2R,4S,9R,10S,16S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Basic Information
CAS
80508-81-2
Multi CAS
Yes
Molecular Formula
C22H30O5
Molecular Weight
374.500000
Exact Mass
374.209324
InChI
InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13?,14-,15+,17+,19-,21-,22?/m0/s1
InChIKey
LSUXOKVMORWDLT-FFQMZICYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.59
TPSA
80.67
LogP / Solubility
WLOGP
2.85
MLOGP
2.53
XLogP3
2.3
Consensus LogP
2.56
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-2.98
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
9.5
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