CAS RN: 97825-25-7
Ractopamine
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS97825-25-7
- Purity/Analytical Methods: >99.0%
97825-25-7 / 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
Basic Information
CAS
97825-25-7
Multi CAS
Yes
Molecular Formula
C18H23NO3
Molecular Weight
301.400000
Exact Mass
301.167794
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
InChIKey
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
86.96
TPSA
72.72
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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