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[ CAS No. 52462-29-0 ] {[proInfo.proName]}

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Chemical Structure| 52462-29-0
Chemical Structure| 52462-29-0
Structure of 52462-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52462-29-0 ]

CAS No. :52462-29-0 MDL No. :MFCD00064793
Formula : C20H28Cl4Ru2 Boiling Point : -
Linear Structure Formula :[Ru2Cl4((CH3)2CHC6H4CH3)2] InChI Key :LAXRNWSASWOFOT-UHFFFAOYSA-J
M.W : 612.39 Pubchem ID :10908223
Synonyms :

Calculated chemistry of [ 52462-29-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.97
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.25
Log Po/w (WLOGP) : -6.8
Log Po/w (MLOGP) : 6.33
Log Po/w (SILICOS-IT) : 6.34
Consensus Log Po/w : 2.23

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.76
Solubility : 0.000104 mg/ml ; 0.000000173 mol/l
Class : Poorly soluble
Log S (Ali) : -5.0
Solubility : 0.00606 mg/ml ; 0.00001 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.3
Solubility : 0.00000301 mg/ml ; 0.000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.85

Safety of [ 52462-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52462-29-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 52462-29-0 ]
  • Downstream synthetic route of [ 52462-29-0 ]

[ 52462-29-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 52462-29-0 ]
  • [ 144222-34-4 ]
  • [ 192139-90-5 ]
Reference: [1] Patent: WO2004/85414, 2004, A1, . Location in patent: Page 13-14; 17-18
[2] Patent: WO2007/14454, 2007, A1, . Location in patent: Page/Page column 17
[3] Patent: WO2007/14454, 2007, A1, . Location in patent: Page/Page column 17
  • 2
  • [ 52462-29-0 ]
  • [ 127-09-3 ]
  • [ 373650-12-5 ]
Reference: [1] Patent: US2010/76210, 2010, A1, . Location in patent: Page/Page column 7
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