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CAS 36840-10-5 4,4′-(4,4′-Biphenyldiyldiimino)Bis(4-Oxo-2-Butenoic Acid) molecular structure lightbox
CAS RN: 36840-10-5

4,4′-(4,4′-Biphenyldiyldiimino)Bis(4-Oxo-2-Butenoic Acid)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 5mg / 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS36840-10-5
  • Purity/Analytical Methods: >99.0%
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36840-10-5 / (E)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoic acid

Standard CAS: 36840-10-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36840-10-5
Multi CAS
Yes
Molecular Formula
C20H16N2O6
Molecular Weight
380.300000
Exact Mass
380.100836
InChI
InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9+,12-10+
InChIKey
FTLRWRKPUWMOMS-WGDLNXRISA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
102.69
TPSA
132.8

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
1.4
Consensus LogP
2.05
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

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

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