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CAS 77695-52-4 Ecastolol molecular structure lightbox
CAS RN: 77695-52-4

Ecastolol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS77695-52-4
  • Purity/Analytical Methods: >99.0%
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77695-52-4 / N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide

Standard CAS: 77695-52-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77695-52-4
Multi CAS
Yes
Molecular Formula
C26H33N3O6
Molecular Weight
483.600000
Exact Mass
483.236936
InChI
InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)
InChIKey
CGUIWXDBHIFQJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
3
Molar refractivity
133.1
TPSA
115.08

LogP / Solubility

WLOGP
3.67
MLOGP
3.26
XLogP3
2.9
Consensus LogP
3.28
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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