CAS RN: 4629-02-1
1-piperidin-1-ylhexadecan-1-one
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS4629-02-1
- Purity/Analytical Methods: >99.0%
4629-02-1 / 1-piperidin-1-ylhexadecan-1-one
Basic Information
CAS
4629-02-1
Multi CAS
Yes
Molecular Formula
C21H41NO
Molecular Weight
323.600000
Exact Mass
323.318815
InChI
InChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h2-20H2,1H3
InChIKey
SBWUACYNOBUPAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
100.74
TPSA
20.31
LogP / Solubility
WLOGP
6.48
MLOGP
5.72
XLogP3
7.9
Consensus LogP
6.7
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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