CAS RN: 29307-03-7
Deoxyelephantopin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS29307-03-7
- Purity/Analytical Methods: >99.0%
29307-03-7 / (10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl) 2-methylprop-2-enoate
Basic Information
CAS
29307-03-7
Multi CAS
Yes
Molecular Formula
C19H20O6
Molecular Weight
344.400000
Exact Mass
344.125988
InChI
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3
InChIKey
JMUOPRSXUVOHFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
88.16
TPSA
78.9
LogP / Solubility
WLOGP
2.16
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
8
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