CAS RN: 79094-20-5
Daltroban
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS79094-20-5
- Purity/Analytical Methods: >99.0%
79094-20-5 / 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
Basic Information
CAS
79094-20-5
Multi CAS
No
Molecular Formula
C16H16CLNO4S
Molecular Weight
353.800000
Exact Mass
353.048857
InChI
InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.13
TPSA
83.47
LogP / Solubility
WLOGP
2.49
MLOGP
2.21
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
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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