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CAS 78521-43-4 Hexanoic acid, 6-[(4-Methylbenzoyl)aMino]- molecular structure lightbox
CAS RN: 78521-43-4

Hexanoic acid, 6-[(4-Methylbenzoyl)aMino]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS78521-43-4
  • Purity/Analytical Methods: >99.0%
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78521-43-4 / 6-[(4-methylbenzoyl)amino]hexanoic acid

Standard CAS: 78521-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78521-43-4
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
InChI
InChI=1S/C14H19NO3/c1-11-6-8-12(9-7-11)14(18)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,18)(H,16,17)
InChIKey
YTRHROXTQZIZTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.62
TPSA
66.4

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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