CAS RN: 4361-28-8
cyclohexanepropionaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4361-28-8
- Purity/Analytical Methods: >99.0%
4361-28-8 / 3-cyclohexylpropanal
Basic Information
CAS
4361-28-8
Multi CAS
Yes
Molecular Formula
C9H16O
Molecular Weight
140.220000
Exact Mass
140.120115
InChI
InChI=1S/C9H16O/c10-8-4-7-9-5-2-1-3-6-9/h8-9H,1-7H2
InChIKey
RKFNAZGRJVNWEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
41.87
TPSA
17.07
LogP / Solubility
WLOGP
2.55
MLOGP
2.23
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-1.77
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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