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CAS 579-56-6 ISOXSUPRINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 579-56-6

ISOXSUPRINE HYDROCHLORIDE

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Batchno.20260515 1g In stock Inquiry
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  • Product code: starshine_CAS579-56-6
  • Purity/Analytical Methods: >99.0%
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579-56-6 / 4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol;hydrochloride

Standard CAS: 579-56-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
579-56-6
Multi CAS
Yes
Molecular Formula
C18H24CLNO3
Molecular Weight
337.800000
Exact Mass
337.144471
InChI
InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
InChIKey
QVPSGVSNYPRFAS-UHFFFAOYSA-N

Physical Properties

Melting Point
203-204 °C
Appearance
Crystals from water WHITE, CRYSTALLILNE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
94.31
TPSA
61.72

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.29
Consensus LogP
3.16
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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