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CAS 7288-11-1 (2S,3S,4E)-3,5-Bis(4-hydroxyphenyl)-4-pentene-1,2-diol molecular structure lightbox
CAS RN: 7288-11-1

(2S,3S,4E)-3,5-Bis(4-hydroxyphenyl)-4-pentene-1,2-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250128 5mg Out of stock Inquiry
  • Product code: starshine_CAS7288-11-1
  • Purity/Analytical Methods: >99.0%
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7288-11-1 / (E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol

Standard CAS: 7288-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7288-11-1
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
InChI
InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1
InChIKey
DVUXXXYVVWRAIA-UDEVJOAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
81.08
TPSA
80.92

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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