CAS RN: 30544-61-7
clanobutin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260604 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS30544-61-7
- Purity/Analytical Methods: >99.0%
30544-61-7 / 4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acid
Basic Information
CAS
30544-61-7
Multi CAS
No
Molecular Formula
C18H18CLNO4
Molecular Weight
347.800000
Exact Mass
347.092436
InChI
InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)
InChIKey
VUPBWNXFSDRWJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.99
TPSA
66.84
LogP / Solubility
WLOGP
3.86
MLOGP
3.41
XLogP3
2.7
Consensus LogP
3.32
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
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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