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CAS 1391052-16-6 Carvedilol IMpurity D molecular structure lightbox
CAS RN: 1391052-16-6

Carvedilol IMpurity D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391052-16-6
  • Purity/Analytical Methods: >99.0%
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1391052-16-6 / 1-[9-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]carbazol-4-yl]oxy-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

Standard CAS: 1391052-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391052-16-6
Multi CAS
No
Molecular Formula
C39H39N3O6
Molecular Weight
645.700000
Exact Mass
645.283886
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3CC(COC5=CC=CC6=C5C7=CC=CC=C7N6)O)O
InChI
InChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-40-22-26(43)24-47-37-19-9-15-33-39(37)29-11-3-5-14-32(29)42(33)23-27(44)25-48-36-18-8-13-31-38(36)28-10-2-4-12-30(28)41-31/h2-19,26-27,40-41,43-44H,20-25H2,1H3
InChIKey
USBVSUHNTUBUMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
32
Fraction Csp3
0.23
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
4
Molar refractivity
189.61
TPSA
110.13

LogP / Solubility

WLOGP
6.29
MLOGP
5.58
XLogP3
6.6
Consensus LogP
6.16
Log S (ESOL)
-7.31
Class (ESOL)
Insoluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.87
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)
-2.2

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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