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CAS 189340-78-1 syM-HoMosperMidine Trihydrochloride molecular structure lightbox
CAS RN: 189340-78-1

syM-HoMosperMidine Trihydrochloride

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Batchno.20251128 25mg / 50mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS189340-78-1
  • Purity/Analytical Methods: >99.0%
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189340-78-1 / N'-(4-aminobutyl)butane-1,4-diamine;trihydrochloride

Standard CAS: 189340-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189340-78-1
Multi CAS
No
Molecular Formula
C8H24Cl3N3
Molecular Weight
268.700000
Exact Mass
267.103581
SMILES
C(CCNCCCCN)CN.Cl.Cl.Cl
InChI
InChI=1S/C8H21N3.3ClH/c9-5-1-3-7-11-8-4-2-6-10;;;/h11H,1-10H2;3*1H
InChIKey
ASPPINREBNQPGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
71.19
TPSA
64.07

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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