CAS RN: 624-16-8
4-Decanone
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD1535
- Purity/Analytical Methods: >97.0%(GC)
624-16-8 / decan-4-one
Basic Information
CAS
624-16-8
Multi CAS
Yes
Molecular Formula
C10H20O
Molecular Weight
156.260000
Exact Mass
156.151415
InChI
InChI=1S/C10H20O/c1-3-5-6-7-9-10(11)8-4-2/h3-9H2,1-2H3
InChIKey
MKJDUHZPLQYUCB-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
48.67
TPSA
17.07
LogP / Solubility
WLOGP
3.33
MLOGP
2.92
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
