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CAS 1346602-98-9 Carvedilol Bisalkylpyrocatechol IMpurity molecular structure lightbox
CAS RN: 1346602-98-9

Carvedilol Bisalkylpyrocatechol IMpurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1346602-98-9
  • Purity/Analytical Methods: >99.0%
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1346602-98-9 / 1-(9H-carbazol-4-yloxy)-3-[2-[2-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]ethylamino]propan-2-ol

Standard CAS: 1346602-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346602-98-9
Multi CAS
No
Molecular Formula
C40H42N4O6
Molecular Weight
674.800000
Exact Mass
674.310435
SMILES
C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OCC(CNCCOC4=CC=CC=C4OCCNCC(COC5=CC=CC6=C5C7=CC=CC=C7N6)O)O
InChI
InChI=1S/C40H42N4O6/c45-27(25-49-37-17-7-13-33-39(37)29-9-1-3-11-31(29)43-33)23-41-19-21-47-35-15-5-6-16-36(35)48-22-20-42-24-28(46)26-50-38-18-8-14-34-40(38)30-10-2-4-12-32(30)44-34/h1-18,27-28,41-46H,19-26H2
InChIKey
ROANAWWLGXNTOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
32
Fraction Csp3
0.25
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
6
Molar refractivity
197.78
TPSA
133.02

LogP / Solubility

WLOGP
5.77
MLOGP
5.14
XLogP3
6.3
Consensus LogP
5.74
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

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
7

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