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[ CAS No. 1086395-63-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1086395-63-2
Chemical Structure| 1086395-63-2
Chemical Structure| 1086395-63-2
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Product Details of [ 1086395-63-2 ]

CAS No. :1086395-63-2 MDL No. :MFCD11223560
Formula : C9H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :GEPUADVOHGHQBZ-UHFFFAOYSA-N
M.W : 187.16 Pubchem ID :19691992
Synonyms :

Calculated chemistry of [ 1086395-63-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.98
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.783 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 4.49 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0242 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 1086395-63-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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