CAS RN: 337972-47-1
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS337972-47-1
- Purity/Analytical Methods: >99.0%
337972-47-1 / 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
Basic Information
CAS
337972-47-1
Multi CAS
No
Molecular Formula
C18H19CLN4
Molecular Weight
326.800000
Exact Mass
326.129824
InChI
InChI=1S/C18H19ClN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)14-16-13-18-3-1-2-8-23(18)20-16/h1-8,13H,9-12,14H2
InChIKey
DTRXURJDKOYCCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
94.13
TPSA
23.78
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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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