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CAS 1329792-68-8 N-Benzyl Carvedilol-d5 molecular structure lightbox
CAS RN: 1329792-68-8

N-Benzyl Carvedilol-d5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1329792-68-8
  • Purity/Analytical Methods: >99.0%
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1329792-68-8 / 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]amino]propan-2-ol

Standard CAS: 1329792-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329792-68-8
Multi CAS
No
Molecular Formula
C31H32N2O4
Molecular Weight
501.600000
Exact Mass
501.267591
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CN(CCOC2=CC=CC=C2OC)CC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O)[2H])[2H]
InChI
InChI=1S/C31H32N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-17,24,32,34H,18-22H2,1H3/i2D,3D,4D,10D,11D
InChIKey
FFZGDNBZNMTOCK-GKEZVZEKSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
25
Fraction Csp3
0.23
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
147.51
TPSA
66.95

LogP / Solubility

WLOGP
5.65
MLOGP
5.01
XLogP3
6.2
Consensus LogP
5.62
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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