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CAS 5446-58-2 N-P-TOLUENESULFONYLIMINO-3,3′-DIPROPIONIC ACID molecular structure lightbox
CAS RN: 5446-58-2

N-P-TOLUENESULFONYLIMINO-3,3′-DIPROPIONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5446-58-2
  • Purity/Analytical Methods: >99.0%
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5446-58-2 / 3-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]propanoic acid

Standard CAS: 5446-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5446-58-2
Multi CAS
Yes
Molecular Formula
C13H17NO6S
Molecular Weight
315.340000
Exact Mass
315.077658
InChI
InChI=1S/C13H17NO6S/c1-10-2-4-11(5-3-10)21(19,20)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKey
LBANXBGLPMAEBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.44
TPSA
111.98

LogP / Solubility

WLOGP
0.94
MLOGP
0.84
XLogP3
0.4
Consensus LogP
0.73
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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