CAS RN: 586-60-7
Dyclonine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LIND928159
586-60-7 / 1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one
Basic Information
CAS
586-60-7
Multi CAS
Yes
Molecular Formula
C18H27NO2
Molecular Weight
289.400000
Exact Mass
289.204179
InChI
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
InChIKey
BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Physical Properties
Melting Point
174-175
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
86.08
TPSA
29.54
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
3.6
Consensus LogP
3.66
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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