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[ CAS No. 1017464-05-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1017464-05-9
Chemical Structure| 1017464-05-9
Chemical Structure| 1017464-05-9
Structure of 1017464-05-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1017464-05-9 ]

CAS No. :1017464-05-9 MDL No. :MFCD09881360
Formula : C6H5F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHOQVQSTUMAGNQ-UHFFFAOYSA-N
M.W : 162.11 Pubchem ID :21025917
Synonyms :

Calculated chemistry of [ 1017464-05-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.0
TPSA : 25.78 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.17 mg/ml ; 0.00724 mol/l
Class : Soluble
Log S (Ali) : -1.67
Solubility : 3.47 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.197 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 1017464-05-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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