CAS RN: 131741-08-7
Simendan
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.20250727 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS131741-08-7
- Purity/Analytical Methods: >99.0%
131741-08-7 / 2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
Basic Information
CAS
131741-08-7
Multi CAS
No
Molecular Formula
C14H12N6O
Molecular Weight
280.280000
Exact Mass
280.107259
SMILES
CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
InChI
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)
InChIKey
WHXMKTBCFHIYNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
77.19
TPSA
113.43
LogP / Solubility
WLOGP
1.36
MLOGP
1.21
XLogP3
2.3
Consensus LogP
1.62
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
