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[ CAS No. 79456-27-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79456-27-2
Chemical Structure| 79456-27-2
Chemical Structure| 79456-27-2
Structure of 79456-27-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79456-27-2 ]

CAS No. :79456-27-2 MDL No. :MFCD19707620
Formula : C6H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XKMSOSLGTYIFCE-UHFFFAOYSA-N
M.W : 196.56 Pubchem ID :13064152
Synonyms :

Calculated chemistry of [ 79456-27-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.65
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.282 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.307 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.132 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 79456-27-2 ]

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:
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