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[ CAS No. 1806317-11-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1806317-11-2
Chemical Structure| 1806317-11-2
Chemical Structure| 1806317-11-2
Structure of 1806317-11-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1806317-11-2 ]

CAS No. :1806317-11-2 MDL No. :MFCD31698924
Formula : C7H5F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JZASIHOQMPWGMF-UHFFFAOYSA-N
M.W : 206.12 Pubchem ID :130851852
Synonyms :

Calculated chemistry of [ 1806317-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.16
TPSA : 75.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -0.76
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 30.9 mg/ml ; 0.15 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 90.5 mg/ml ; 0.439 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.795 mg/ml ; 0.00385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1806317-11-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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Related Functional Groups of
[ 1806317-11-2 ]

Trifluoromethyls

Chemical Structure| 124432-65-1

[ 124432-65-1 ]

3-Methyl-5-(trifluoromethyl)pyridin-2(1H)-one

Similarity: 0.82