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CAS 59204-61-4 beta-Dihydroplumericinic acid molecular structure lightbox
CAS RN: 59204-61-4

beta-Dihydroplumericinic acid

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Batchno.20260331 5mg Out of stock Inquiry
  • Product code: starshine_CAS59204-61-4
  • Purity/Analytical Methods: >99.0%
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59204-61-4 / (1S,4S,8R,10R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

Standard CAS: 59204-61-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59204-61-4
Multi CAS
Yes
Molecular Formula
C14H14O6
Molecular Weight
278.260000
Exact Mass
278.079038
InChI
InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10+,13+,14-/m0/s1
InChIKey
GRJLGDWPUYQSHL-DQDOGHDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.19
TPSA
82.06

LogP / Solubility

WLOGP
0.83
MLOGP
0.74
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-3.83

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
6

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