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CAS 1448754-43-5 Eleclazine (hydrochloride) molecular structure lightbox
CAS RN: 1448754-43-5

Eleclazine (hydrochloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1448754-43-5
  • Purity/Analytical Methods: >99.0%
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1448754-43-5 / 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride

Standard CAS: 1448754-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448754-43-5
Multi CAS
No
Molecular Formula
C21H17ClF3N3O3
Molecular Weight
451.800000
Exact Mass
451.091054
SMILES
C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1CC4=NC=CC=N4.Cl
InChI
InChI=1S/C21H16F3N3O3.ClH/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;/h1-9,12H,10-11,13H2;1H
InChIKey
ZRYHNOXHGYUHFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.08
TPSA
64.55

LogP / Solubility

WLOGP
4.5
MLOGP
3.99
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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