CAS RN: 2029-58-5
4-(4-pyridin-4-ylbutyl)pyridine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2029-58-5
- Purity/Analytical Methods: >99.0%
2029-58-5 / 4-(4-pyridin-4-ylbutyl)pyridine
Basic Information
CAS
2029-58-5
Multi CAS
No
Molecular Formula
C14H16N2
Molecular Weight
212.290000
Exact Mass
212.131349
SMILES
C1=CN=CC=C1CCCCC2=CC=NC=C2
InChI
InChI=1S/C14H16N2/c1(3-13-5-9-15-10-6-13)2-4-14-7-11-16-12-8-14/h5-12H,1-4H2
InChIKey
XEWYLBJSCXVMCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
65.12
TPSA
25.78
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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