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CAS 63659-18-7 Betaxolol molecular structure lightbox
CAS RN: 63659-18-7

Betaxolol

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  • Product code: starshine_CAS63659-18-7
  • Purity/Analytical Methods: >99.0%
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63659-18-7 / 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

Standard CAS: 63659-18-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
63659-18-7
Multi CAS
Yes
Molecular Formula
C18H29NO3
Molecular Weight
307.400000
Exact Mass
307.214744
InChI
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
InChIKey
NWIUTZDMDHAVTP-UHFFFAOYSA-N

Physical Properties

Melting Point
70-72 °C 70 - 72 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.33
TPSA
50.72

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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