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CAS 92280-12-1 (-)-5,5′,7-Trihydroxy-2′-methyl-2′-(4-methyl-3-pentenyl)-2,6′-bi[2H-1-benzopyran]-4(3H)-one molecular structure lightbox
CAS RN: 92280-12-1

(-)-5,5′,7-Trihydroxy-2′-methyl-2′-(4-methyl-3-pentenyl)-2,6′-bi[2H-1-benzopyran]-4(3H)-one

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Batchno.20250503 1mg Out of stock Inquiry
  • Product code: starshine_CAS92280-12-1
  • Purity/Analytical Methods: >99.0%
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92280-12-1 / (2S)-5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one

Standard CAS: 92280-12-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
92280-12-1
Multi CAS
Yes
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
InChI
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)7-6-16(24(17)29)21-13-19(28)23-18(27)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-27,29H,4,9,13H2,1-3H3
InChIKey
PCZZLTRWCMPYNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
116.93
TPSA
96.22

LogP / Solubility

WLOGP
5.42
MLOGP
4.8
XLogP3
5.3
Consensus LogP
5.17
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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