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CAS 2061344-88-3 6H05 TFA molecular structure lightbox
CAS RN: 2061344-88-3

6H05 TFA

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Batchno.20260313 1ml In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2061344-88-3
  • Purity/Analytical Methods: >99.0%
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2061344-88-3 / 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

Standard CAS: 2061344-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2061344-88-3
Multi CAS
No
Molecular Formula
C22H31ClF3N3O4S3
Molecular Weight
590.100000
Exact Mass
589.111732
SMILES
CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C20H30ClN3O2S3.C2HF3O2/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3,(H,22,26);(H,6,7)
InChIKey
YNMYIJSFFJXIRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.65
TPSA
89.95

LogP / Solubility

WLOGP
4.36
MLOGP
3.89
XLogP3
4.36
Consensus LogP
4.2
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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