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CAS 637776-83-1 5,5′-(1E)-1,2-Ethenediylbis-1,2,3-benzenetriol molecular structure lightbox
CAS RN: 637776-83-1

5,5′-(1E)-1,2-Ethenediylbis-1,2,3-benzenetriol

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Batchno.20260117 5mg Out of stock Inquiry
  • Product code: starshine_CAS637776-83-1
  • Purity/Analytical Methods: >99.0%
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637776-83-1 / 5-[(E)-2-(3,4,5-trihydroxyphenyl)ethenyl]benzene-1,2,3-triol

Standard CAS: 637776-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
637776-83-1
Multi CAS
Yes
Molecular Formula
C14H12O6
Molecular Weight
276.240000
Exact Mass
276.063388
InChI
InChI=1S/C14H12O6/c15-9-3-7(4-10(16)13(9)19)1-2-8-5-11(17)14(20)12(18)6-8/h1-6,15-20H/b2-1+
InChIKey
ZUIXFZJBOJTTET-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
6
Molar refractivity
71.8
TPSA
121.38

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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