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CAS 610309-89-2 CARVEDILOL PHOSPHATE molecular structure lightbox
CAS RN: 610309-89-2

CARVEDILOL PHOSPHATE

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  • Product code: starshine_CAS610309-89-2
  • Purity/Analytical Methods: >99.0%
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610309-89-2 / 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;phosphoric acid;hydrate

Standard CAS: 610309-89-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
610309-89-2
Multi CAS
Yes
Molecular Formula
C24H31N2O9P
Molecular Weight
522.500000
Exact Mass
522.176718
InChI
InChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2
InChIKey
LHNYXTULDSJZRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
19
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
6
Molar refractivity
136.54
TPSA
185

LogP / Solubility

WLOGP
1.98
MLOGP
1.79
XLogP3
1.98
Consensus LogP
1.92
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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