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[ CAS No. 12148-71-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 12148-71-9
Chemical Structure| 12148-71-9
Structure of 12148-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 12148-71-9 ]

CAS No. :12148-71-9 MDL No. :MFCD08459360
Formula : C18H30Ir2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 662.86 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 12148-71-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 88.91
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.55
Log Po/w (WLOGP) : 5.54
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 3.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.45
Solubility : 0.0000237 mg/ml ; 0.0000000358 mol/l
Class : Poorly soluble
Log S (Ali) : -6.03
Solubility : 0.000622 mg/ml ; 0.000000939 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -1.1
Solubility : 52.3 mg/ml ; 0.0789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.12

Safety of [ 12148-71-9 ]

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 [ 12148-71-9 ]

* 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 [ 12148-71-9 ]
  • Downstream synthetic route of [ 12148-71-9 ]

[ 12148-71-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 12148-71-9 ]
Reference: [1] Polyhedron, 2016, vol. 119, p. 194 - 201
  • 2
  • [ 12112-67-3 ]
  • [ 124-41-4 ]
  • [ 12148-71-9 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 2, p. 527 - 537
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