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[ CAS No. 65753-52-8 ] {[proInfo.proName]}

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Chemical Structure| 65753-52-8
Chemical Structure| 65753-52-8
Structure of 65753-52-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 65753-52-8 ]

CAS No. :65753-52-8 MDL No. :MFCD04973416
Formula : C6H3F4N Boiling Point : -
Linear Structure Formula :- InChI Key :UTAQOVYPSZIDTK-UHFFFAOYSA-N
M.W : 165.09 Pubchem ID :2783296
Synonyms :

Calculated chemistry of [ 65753-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.2
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.446 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.39 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.109 mg/ml ; 0.000658 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 65753-52-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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