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CAS 950685-51-5 6-O-Methacryloyltrilobolide molecular structure lightbox
CAS RN: 950685-51-5

6-O-Methacryloyltrilobolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS950685-51-5
  • Purity/Analytical Methods: >99.0%
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950685-51-5 / [(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate

Standard CAS: 950685-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
950685-51-5
Multi CAS
Yes
Molecular Formula
C23H30O9
Molecular Weight
450.500000
Exact Mass
450.188983
InChI
InChI=1S/C23H30O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h14-19,28H,1,3,8-9H2,2,4-7H3/t14-,15-,16-,17-,18+,19-,22-,23+/m1/s1
InChIKey
GDIVEWNXVQCYQL-ZVSMCMQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
109.77
TPSA
125.43

LogP / Solubility

WLOGP
1.62
MLOGP
1.45
XLogP3
2.2
Consensus LogP
1.76
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-4.32

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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