CAS RN: 2892-18-4
Isobutyl Styryl Ketone
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTI0253
2892-18-4 / 5-methyl-1-phenylhex-1-en-3-one
Basic Information
CAS
2892-18-4
Multi CAS
Yes
Molecular Formula
C13H16O
Molecular Weight
188.260000
Exact Mass
188.120115
InChI
InChI=1S/C13H16O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKey
LLVCDRTZBYXKII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
59.94
TPSA
17.07
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-1.51
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
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- Purity/Analytical method: >95.0%(GC)
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