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CAS 15542-38-8 2,4-Pentadienoic acid, 5-[4-(dimethylamino)phenyl]-, (2E,4E)- molecular structure lightbox
CAS RN: 15542-38-8

2,4-Pentadienoic acid, 5-[4-(dimethylamino)phenyl]-, (2E,4E)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS15542-38-8
  • Purity/Analytical Methods: >99.0%
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15542-38-8 / (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoic acid

Standard CAS: 15542-38-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15542-38-8
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C=C/C(=O)O
InChI
InChI=1S/C13H15NO2/c1-14(2)12-9-7-11(8-10-12)5-3-4-6-13(15)16/h3-10H,1-2H3,(H,15,16)/b5-3+,6-4+
InChIKey
ZSAPOECVQGXVKJ-GGWOSOGESA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.58
TPSA
40.54

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.6
Consensus LogP
2.38
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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