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CAS 54239-39-3 CIMBUTEROL molecular structure lightbox
CAS RN: 54239-39-3

CIMBUTEROL

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Batchno.20250123 10mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS54239-39-3
  • Purity/Analytical Methods: >99.0%
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54239-39-3 / 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

Standard CAS: 54239-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54239-39-3
Multi CAS
No
Molecular Formula
C13H19N3O
Molecular Weight
233.310000
Exact Mass
233.152812
InChI
InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3
InChIKey
YKKQAXQGZIBJFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
68.28
TPSA
82.07

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.2
Consensus LogP
1.38
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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