[email protected]
CAS 134531-42-3 OBAA molecular structure lightbox
CAS RN: 134531-42-3

OBAA

Product Availability

Choose a grade to view its available package options.

5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250314 5mg / 10mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260115 100mg In stock Shanghai Inquiry
Batchno.20250408 250mg Out of stock Inquiry
Batchno.20250411 25mg In stock Shanghai Inquiry
Batchno.20250801 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS134531-42-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

134531-42-3 / 4-(4-octadecylphenyl)-4-oxobut-2-enoic acid

Standard CAS: 134531-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134531-42-3
Multi CAS
No
Molecular Formula
C28H44O3
Molecular Weight
428.600000
Exact Mass
428.329045
SMILES
CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O
InChI
InChI=1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)
InChIKey
ZBESASFHIWDSCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
20
H-bond acceptors
2
H-bond donors
1
Molar refractivity
130.8
TPSA
54.37

LogP / Solubility

WLOGP
8.31
MLOGP
7.34
XLogP3
10.8
Consensus LogP
8.82
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-9.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.57

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us