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CAS 864677-55-4 IT1t molecular structure lightbox
CAS RN: 864677-55-4

IT1t

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251222 20mg Out of stock 5-7 business days Inquiry
Batchno.20250827 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS864677-55-4
  • Purity/Analytical Methods: >99.0%
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864677-55-4 / (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

Standard CAS: 864677-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864677-55-4
Multi CAS
No
Molecular Formula
C21H34N4S2
Molecular Weight
406.700000
Exact Mass
406.222489
InChI
InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKey
OOSUDWRRWZVFEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.67
TPSA
39.99

LogP / Solubility

WLOGP
5.37
MLOGP
4.75
XLogP3
4.5
Consensus LogP
4.87
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39

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
3

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