CAS RN: 2442597-61-5
2-Methyl-5-(piperidin-4-yl)-1,3,4-oxadiazole hydrobromide
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2442597-61-5
- Purity/Analytical Methods: >99.0%
2442597-61-5 / 2-methyl-5-piperidin-4-yl-1,3,4-oxadiazole;hydrobromide
Basic Information
CAS
2442597-61-5
Multi CAS
No
Molecular Formula
C8H14BrN3O
Molecular Weight
248.120000
Exact Mass
247.032020
SMILES
CC1=NN=C(O1)C2CCNCC2.Br
InChI
InChI=1S/C8H13N3O.BrH/c1-6-10-11-8(12-6)7-2-4-9-5-3-7;/h7,9H,2-5H2,1H3;1H
InChIKey
QXRKVXPVFVSLCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.2
TPSA
50.95
LogP / Solubility
WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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