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[ CAS No. 95408-45-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95408-45-0
Chemical Structure| 95408-45-0
Structure of 95408-45-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 95408-45-0 ]

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Product Details of [ 95408-45-0 ]

CAS No. :95408-45-0 MDL No. :MFCD08064219
Formula : C26H44Cl2FeP2Pd Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 651.75 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 95408-45-0 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 148.78
TPSA : 27.18 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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.22
Log Po/w (WLOGP) : 11.09
Log Po/w (MLOGP) : 7.31
Log Po/w (SILICOS-IT) : 4.64
Consensus Log Po/w : 6.05

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.17
Solubility : 0.00000445 mg/ml ; 0.0000000068 mol/l
Class : Poorly soluble
Log S (Ali) : -7.61
Solubility : 0.0000158 mg/ml ; 0.0000000243 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.25
Solubility : 0.0000365 mg/ml ; 0.000000056 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.83

Safety of [ 95408-45-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 95408-45-0 ]

* 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 [ 95408-45-0 ]
  • Downstream synthetic route of [ 95408-45-0 ]

[ 95408-45-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21050-13-5 ]
  • [ 95408-45-0 ]
Reference: [1] Organometallics, 2016, vol. 35, # 4, p. 462 - 470
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