CAS RN: 525-66-6
Propanolol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS525-66-6
- Purity/Analytical Methods: >99.0%
525-66-6 / 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
Basic Information
CAS
525-66-6
Multi CAS
Yes
Molecular Formula
C16H21NO2
Molecular Weight
259.340000
Exact Mass
259.157229
InChI
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
InChIKey
AQHHHDLHHXJYJD-UHFFFAOYSA-N
Physical Properties
Melting Point
96 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.59
TPSA
41.49
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
3
Consensus LogP
2.62
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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