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CAS 22573-93-9 ALEXIDINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 22573-93-9

ALEXIDINE DIHYDROCHLORIDE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260323 100mg In stock Inquiry
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  • Product code: LINA888204
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22573-93-9 / 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine

Standard CAS: 22573-93-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
22573-93-9
Multi CAS
No
Molecular Formula
C26H56N10
Molecular Weight
508.800000
Exact Mass
508.468942
SMILES
CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N
InChI
InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
InChIKey
LFVVNPBBFUSSHL-UHFFFAOYSA-N

Physical Properties

Physical Description
Available as alexidine dihydrochloride, a solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.85
Rotatable bonds
19
H-bond acceptors
4
H-bond donors
6
Molar refractivity
157.31
TPSA
177.58

LogP / Solubility

WLOGP
3.42
MLOGP
3.04
XLogP3
4.3
Consensus LogP
3.59
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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