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CAS 950184-00-6 4-(3-oxobutyl)phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-b-D-glucopyranoside molecular structure lightbox
CAS RN: 950184-00-6

4-(3-oxobutyl)phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-b-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS950184-00-6
  • Purity/Analytical Methods: >99.0%
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950184-00-6 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 950184-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950184-00-6
Multi CAS
No
Molecular Formula
C25H28O9
Molecular Weight
472.500000
Exact Mass
472.173332
InChI
InChI=1S/C25H28O9/c1-15(26)2-3-16-6-11-19(12-7-16)33-25-24(31)23(30)22(29)20(34-25)14-32-21(28)13-8-17-4-9-18(27)10-5-17/h4-13,20,22-25,27,29-31H,2-3,14H2,1H3/b13-8+/t20-,22-,23+,24-,25-/m1/s1
InChIKey
TYKNYCJEZVLUOW-QDVSQNFBSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
4
Molar refractivity
120.85
TPSA
142.75

LogP / Solubility

WLOGP
1.36
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.33
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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