CAS RN: 1333377-65-3
CHR-6494
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1333377-65-3
- Purity/Analytical Methods: >99.0%
1333377-65-3 / 3-(1H-indazol-5-yl)-N-propylimidazo[1,2-b]pyridazin-6-amine
Basic Information
CAS
1333377-65-3
Multi CAS
No
Molecular Formula
C16H16N6
Molecular Weight
292.340000
Exact Mass
292.143645
SMILES
CCCNC1=NN2C(=NC=C2C3=CC4=C(C=C3)NN=C4)C=C1
InChI
InChI=1S/C16H16N6/c1-2-7-17-15-5-6-16-18-10-14(22(16)21-15)11-3-4-13-12(8-11)9-19-20-13/h3-6,8-10H,2,7H2,1H3,(H,17,21)(H,19,20)
InChIKey
CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.86
TPSA
70.9
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.87
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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