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CAS 28282-25-9 β-Elemonic Acid molecular structure lightbox
CAS RN: 28282-25-9

β-Elemonic Acid

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12 package records6 with current stock3 grade groups
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  • Product code: starshine_CAS28282-25-9
  • Purity/Analytical Methods: >99.0%
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28282-25-9 / 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoic acid

Standard CAS: 28282-25-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
28282-25-9
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
InChI
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)
InChIKey
XLPAINGDLCDYQV-UHFFFAOYSA-N

Physical Properties

Melting Point
224 - 225 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
133.84
TPSA
54.37

LogP / Solubility

WLOGP
7.75
MLOGP
6.85
XLogP3
7.2
Consensus LogP
7.27
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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