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[ CAS No. 918487-09-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 918487-09-9
Chemical Structure| 918487-09-9
Chemical Structure| 918487-09-9
Structure of 918487-09-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 918487-09-9 ]

CAS No. :918487-09-9 MDL No. :MFCD11054044
Formula : C7H11IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PTARWFPVOYNYPY-UHFFFAOYSA-N
M.W : 250.08 Pubchem ID :22042626
Synonyms :

Calculated chemistry of [ 918487-09-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.63
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.26 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.74 mg/ml ; 0.00697 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.638 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 918487-09-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 918487-09-9 ]

* 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.

  • Downstream synthetic route of [ 918487-09-9 ]

[ 918487-09-9 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 3469-69-0 ]
  • 1-halo-2-methylpropane [ No CAS ]
  • [ 918487-09-9 ]
  • 3
  • [ 918487-09-9 ]
  • 2-Amino-5-(1-isobutyl-1H-pyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one [ No CAS ]
  • 4
  • [ 918487-09-9 ]
  • C15H15BrN2O2 [ No CAS ]
  • 5
  • [ 918487-09-9 ]
  • C17H20BrN5O [ No CAS ]
  • 6
  • [ 918487-09-9 ]
  • [ 766-81-4 ]
  • C15H15BrN2 [ No CAS ]
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