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[ CAS No. 345226-19-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 345226-19-9
Chemical Structure| 345226-19-9
Chemical Structure| 345226-19-9
Structure of 345226-19-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 345226-19-9 ]

CAS No. :345226-19-9 MDL No. :MFCD08458089
Formula : C7H3ClF3IO Boiling Point : -
Linear Structure Formula :- InChI Key :NFAJTTNPYSKSCV-UHFFFAOYSA-N
M.W : 322.45 Pubchem ID :26985436
Synonyms :

Calculated chemistry of [ 345226-19-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.85
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 3.73
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00502 mg/ml ; 0.0000156 mol/l
Class : Moderately soluble
Log S (Ali) : -4.29
Solubility : 0.0165 mg/ml ; 0.0000513 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00872 mg/ml ; 0.000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 345226-19-9 ]

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 [ 345226-19-9 ]

* 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 [ 345226-19-9 ]
  • Downstream synthetic route of [ 345226-19-9 ]

[ 345226-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 345226-19-9 ]
  • [ 68-12-2 ]
  • [ 1079351-20-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 16, p. 5639 - 5659
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