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CAS 1261395-96-3 4′-HYDROXYPHENYL CARVEDILOL-D5 molecular structure lightbox
CAS RN: 1261395-96-3

4′-HYDROXYPHENYL CARVEDILOL-D5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1261395-96-3
  • Purity/Analytical Methods: >99.0%
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1261395-96-3 / 4-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol

Standard CAS: 1261395-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261395-96-3
Multi CAS
No
Molecular Formula
C24H26N2O5
Molecular Weight
427.500000
Exact Mass
427.215556
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=CC2=C1C3=CC=CC=C3N2)O)NCCOC4=C(C=C(C=C4)O)OC
InChI
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/i14D2,15D2,17D
InChIKey
ZCJHEORDHXCJNB-SUPLBRQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.33
TPSA
95.97

LogP / Solubility

WLOGP
3.44
MLOGP
3.06
XLogP3
3.8
Consensus LogP
3.43
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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