CAS RN: 851376-05-1
JNJ-18038683
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.20250728 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS851376-05-1
- Purity/Analytical Methods: >99.0%
851376-05-1 / 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
Basic Information
CAS
851376-05-1
Multi CAS
No
Molecular Formula
C26H28CLN3O7
Molecular Weight
530.000000
Exact Mass
529.161578
InChI
InChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
DIQZMBPDLFAJLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
5
Molar refractivity
135.59
TPSA
161.98
LogP / Solubility
WLOGP
2.69
MLOGP
2.41
XLogP3
2.69
Consensus LogP
2.6
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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