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[ CAS No. 131410-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 131410-48-5
Chemical Structure| 131410-48-5
Structure of 131410-48-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131410-48-5 ]

CAS No. :131410-48-5 MDL No. :MFCD09028109
Formula : C16H26GdN5O8 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 573.66 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 131410-48-5 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 104.95
TPSA : 170.34 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 : No
Log Kp (skin permeation) : -9.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : -4.74
Log Po/w (MLOGP) : -2.11
Log Po/w (SILICOS-IT) : -5.82
Consensus Log Po/w : -2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.35 mg/ml ; 0.000611 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.517 mg/ml ; 0.000901 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0516 mg/ml ; 0.0000899 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.44

Safety of [ 131410-48-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131410-48-5 ]

* 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.

  • Downstream synthetic route of [ 131410-48-5 ]

[ 131410-48-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 10138-52-0 ]
  • H3DTPA-BMA [ No CAS ]
  • [ 131410-48-5 ]
  • 2
  • [ 131410-48-5 ]
  • [ 869-52-3 ]
  • [ 129648-61-9 ]
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