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CAS 21498-08-8 Lofexidine hydrochloride molecular structure lightbox
CAS RN: 21498-08-8

Lofexidine hydrochloride

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260407 25mg In stock Shanghai Inquiry
Batchno.20251114 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS21498-08-8
  • Purity/Analytical Methods: >99.0%
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21498-08-8 / 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride

Standard CAS: 21498-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21498-08-8
Multi CAS
No
Molecular Formula
C11H13Cl3N2O
Molecular Weight
295.600000
Exact Mass
294.009346
SMILES
CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl
InChI
InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H
InChIKey
DWWHMKBNNNZGHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.1
TPSA
33.62

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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