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[ CAS No. 425702-95-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 425702-95-0
Chemical Structure| 425702-95-0
Chemical Structure| 425702-95-0
Structure of 425702-95-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 425702-95-0 ]

CAS No. :425702-95-0 MDL No. :MFCD23701113
Formula : C7H4F3N3O Boiling Point : -
Linear Structure Formula :- InChI Key :LQMGJFYJBYMLCF-UHFFFAOYSA-N
M.W : 203.12 Pubchem ID :12040799
Synonyms :

Calculated chemistry of [ 425702-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.81
TPSA : 50.16 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 3.14 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 16.0 mg/ml ; 0.0789 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.625 mg/ml ; 0.00308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 425702-95-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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