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CAS 192057-12-8 TsDACH RuCl(p-cyMene) molecular structure lightbox
CAS RN: 192057-12-8

TsDACH RuCl(p-cyMene)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS192057-12-8
  • Purity/Analytical Methods: >99.0%
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192057-12-8 / N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene

Standard CAS: 192057-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192057-12-8
Multi CAS
No
Molecular Formula
C23H34ClN2O2RuS
Molecular Weight
539.100000
Exact Mass
539.107293
SMILES
CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCCC[C@@H]2N.Cl[Ru]
InChI
InChI=1S/C13H20N2O2S.C10H14.ClH.Ru/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14;1-8(2)10-6-4-9(3)5-7-10;;/h6-9,12-13,15H,2-5,14H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1/t12-,13-;;;/m0.../s1
InChIKey
JSKUXZNHNZMFOP-SQWZUNHGSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
122.85
TPSA
72.19

LogP / Solubility

WLOGP
5.35
MLOGP
4.75
XLogP3
5.35
Consensus LogP
5.15
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3.5

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