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CAS 13161-99-4 (Z)-4,4′-(1,3-phenylenediimino)bis[4-oxoisocrotonic] acid molecular structure lightbox
CAS RN: 13161-99-4

(Z)-4,4′-(1,3-phenylenediimino)bis[4-oxoisocrotonic] acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250321 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13161-99-4
  • Purity/Analytical Methods: >99.0%
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13161-99-4 / (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid

Standard CAS: 13161-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13161-99-4
Multi CAS
No
Molecular Formula
C14H12N2O6
Molecular Weight
304.250000
Exact Mass
304.069536
SMILES
C1=CC(=CC(=C1)NC(=O)/C=C\C(=O)O)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKey
SKDIMRRKRVTENP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
77.25
TPSA
132.8

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
Consensus LogP
0.54
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

Drug-likeness / Medicinal Chemistry

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

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