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CAS 257641-01-3 (+/-)-TRANS-1,2-BIS(2-MERCAPTOACETAMIDO)CYCLOHEXANE molecular structure lightbox
CAS RN: 257641-01-3

(+/-)-TRANS-1,2-BIS(2-MERCAPTOACETAMIDO)CYCLOHEXANE

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  • Product code: starshine_CAS257641-01-3
  • Purity/Analytical Methods: >99.0%
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257641-01-3 / 2-sulfanyl-N-[2-[(2-sulfanylacetyl)amino]cyclohexyl]acetamide

Standard CAS: 257641-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
257641-01-3
Multi CAS
No
Molecular Formula
C10H18N2O2S2
Molecular Weight
262.400000
Exact Mass
262.080970
SMILES
C1CCC(C(C1)NC(=O)CS)NC(=O)CS
InChI
InChI=1S/C10H18N2O2S2/c13-9(5-15)11-7-3-1-2-4-8(7)12-10(14)6-16/h7-8,15-16H,1-6H2,(H,11,13)(H,12,14)/t7-,8-/m1/s1
InChIKey
XMKXCDBWFOFXJS-HTQZYQBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
70.04
TPSA
58.2

LogP / Solubility

WLOGP
0.39
MLOGP
0.35
XLogP3
0.8
Consensus LogP
0.51
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

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

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