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CAS 50939-03-2 (S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 50939-03-2

(S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50939-03-2
  • Purity/Analytical Methods: >99.0%
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50939-03-2 / 7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Standard CAS: 50939-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50939-03-2
Multi CAS
Yes
Molecular Formula
C25H28O4
Molecular Weight
392.500000
Exact Mass
392.198759
InChI
InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3/t23-/m0/s1
InChIKey
MLXUEMGNSDHQTJ-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.8
TPSA
66.76

LogP / Solubility

WLOGP
5.82
MLOGP
5.15
XLogP3
6
Consensus LogP
5.66
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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