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CAS 160756-38-7 CNS-5161 (hydrochloride) molecular structure lightbox
CAS RN: 160756-38-7

CNS-5161 (hydrochloride)

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Batchno.20250727 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS160756-38-7
  • Purity/Analytical Methods: >99.0%
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160756-38-7 / 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride

Standard CAS: 160756-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160756-38-7
Multi CAS
No
Molecular Formula
C16H19Cl2N3S2
Molecular Weight
388.400000
Exact Mass
387.039745
SMILES
CN(C1=CC(=CC=C1)SC)C(=NC2=C(C=CC(=C2)SC)Cl)N.Cl
InChI
InChI=1S/C16H18ClN3S2.ClH/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17;/h4-10H,1-3H3,(H2,18,19);1H
InChIKey
ZTVHYOCKPFPHFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.39
TPSA
41.62

LogP / Solubility

WLOGP
5.29
MLOGP
4.68
XLogP3
5.29
Consensus LogP
5.09
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
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)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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