CAS RN: 125068-54-4
NSP 805
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.20260310 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS125068-54-4
- Purity/Analytical Methods: >99.0%
125068-54-4 / 4-methyl-3-[4-[(2-methyl-3-oxocyclopenten-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
Basic Information
CAS
125068-54-4
Multi CAS
No
Molecular Formula
C17H19N3O2
Molecular Weight
297.350000
Exact Mass
297.147727
SMILES
CC1CC(=O)NN=C1C2=CC=C(C=C2)NC3=C(C(=O)CC3)C
InChI
InChI=1S/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22)
InChIKey
DSRIICXPBQXOKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.47
TPSA
70.56
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
1.7
Consensus LogP
2.2
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
Epinortrachelogenin
- CAS RN: 125072-69-7
- Product Code: starshine_CAS125072-69-7
- Purity/Analytical method: >99.0%
-
-
-
-
1-tert-butyl 3-methyl 5,6-dihydropyridine-1,3(2H)-dicarboxylate
- CAS RN: 125097-83-8
- Product Code: SSC-029618
-
