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CAS 61747-29-3 1H-Imidazole, 2,2′-dithiobis[1-methyl- molecular structure lightbox
CAS RN: 61747-29-3

1H-Imidazole, 2,2′-dithiobis[1-methyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260211 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS61747-29-3
  • Purity/Analytical Methods: >99.0%
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61747-29-3 / 1-methyl-2-[(1-methylimidazol-2-yl)disulfanyl]imidazole

Standard CAS: 61747-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61747-29-3
Multi CAS
No
Molecular Formula
C8H10N4S2
Molecular Weight
226.300000
Exact Mass
226.034689
InChI
InChI=1S/C8H10N4S2/c1-11-5-3-9-7(11)13-14-8-10-4-6-12(8)2/h3-6H,1-2H3
InChIKey
VWGKCNYHKYTHBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
58.13
TPSA
35.64

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
0.9
Consensus LogP
1.52
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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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