CAS RN: 89354-45-0
Riligustilide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS89354-45-0
- Purity/Analytical Methods: >99.0%
89354-45-0 / (3S,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
Basic Information
CAS
89354-45-0
Multi CAS
Yes
Molecular Formula
C24H28O4
Molecular Weight
380.500000
Exact Mass
380.198759
InChI
InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1
InChIKey
TYSOMZQRYGBSKN-DRQJQJQISA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
104.94
TPSA
52.6
LogP / Solubility
WLOGP
4.92
MLOGP
4.35
XLogP3
4.5
Consensus LogP
4.59
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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