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[ CAS No. 201214-53-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 201214-53-1
Chemical Structure| 201214-53-1
Chemical Structure| 201214-53-1
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Product Details of [ 201214-53-1 ]

CAS No. :201214-53-1 MDL No. :MFCD13192093
Formula : C11H12INO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HBIIHFLPYDIZCG-UHFFFAOYSA-N
M.W : 349.12 Pubchem ID :10783973
Synonyms :

Calculated chemistry of [ 201214-53-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.24
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.415 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 1.01 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.044 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.23

Safety of [ 201214-53-1 ]

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 [ 201214-53-1 ]

* 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 [ 201214-53-1 ]
  • Downstream synthetic route of [ 201214-53-1 ]

[ 201214-53-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4093-29-2 ]
  • [ 201214-53-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3561 - 3572
  • 2
  • [ 77-78-1 ]
  • [ 201214-52-0 ]
  • [ 201214-53-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 12, p. 2079 - 2084
  • 3
  • [ 27492-84-8 ]
  • [ 201214-53-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3561 - 3572
  • 4
  • [ 4093-28-1 ]
  • [ 201214-53-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 12, p. 2079 - 2084
  • 5
  • [ 4136-97-4 ]
  • [ 201214-53-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 12, p. 2079 - 2084
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