CAS RN: 1270138-41-4
NSI-189 Phosphate
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.20251109 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1270138-41-4
- Purity/Analytical Methods: >99.0%
1270138-41-4 / (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;phosphoric acid
Basic Information
CAS
1270138-41-4
Multi CAS
No
Molecular Formula
C22H33N4O5P
Molecular Weight
464.500000
Exact Mass
464.218857
SMILES
CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3.OP(=O)(O)O
InChI
InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)
InChIKey
LWHMGALTTIYPJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
4
Molar refractivity
124.07
TPSA
126.23
LogP / Solubility
WLOGP
2.57
MLOGP
2.29
XLogP3
2.57
Consensus LogP
2.48
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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