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CAS 134578-96-4 ONO-LB 457 molecular structure lightbox
CAS RN: 134578-96-4

ONO-LB 457

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS134578-96-4
  • Purity/Analytical Methods: >99.0%
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134578-96-4 / 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid

Standard CAS: 134578-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134578-96-4
Multi CAS
No
Molecular Formula
C27H34O7
Molecular Weight
470.600000
Exact Mass
470.230453
SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKey
JOPSSWGWLCLPPF-RUDMXATFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
17
H-bond acceptors
5
H-bond donors
2
Molar refractivity
130.75
TPSA
102.29

LogP / Solubility

WLOGP
5.61
MLOGP
4.97
XLogP3
5.1
Consensus LogP
5.23
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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