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CAS 1246819-01-1 N-Isopropyl Carvedilol molecular structure lightbox
CAS RN: 1246819-01-1

N-Isopropyl Carvedilol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1246819-01-1
  • Purity/Analytical Methods: >99.0%
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1246819-01-1 / 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethyl-propan-2-ylamino]propan-2-ol

Standard CAS: 1246819-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246819-01-1
Multi CAS
No
Molecular Formula
C27H32N2O4
Molecular Weight
448.600000
Exact Mass
448.236208
SMILES
CC(C)N(CCOC1=CC=CC=C1OC)CC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
InChI
InChI=1S/C27H32N2O4/c1-19(2)29(15-16-32-25-13-7-6-12-24(25)31-3)17-20(30)18-33-26-14-8-11-23-27(26)21-9-4-5-10-22(21)28-23/h4-14,19-20,28,30H,15-18H2,1-3H3
InChIKey
LQUBFKUWSKDUMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
132.5
TPSA
66.95

LogP / Solubility

WLOGP
4.86
MLOGP
4.31
XLogP3
5.5
Consensus LogP
4.89
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.01

Drug-likeness / Medicinal Chemistry

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

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