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[ CAS No. 884494-51-3 ] {[proInfo.proName]}

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Chemical Structure| 884494-51-3
Chemical Structure| 884494-51-3
Structure of 884494-51-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 884494-51-3 ]

CAS No. :884494-51-3 MDL No. :MFCD03095310
Formula : C6H3FINO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QKPLTGKHTYHYLU-UHFFFAOYSA-N
M.W : 267.00 Pubchem ID :44754754
Synonyms :

Calculated chemistry of [ 884494-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 50.19 ?2

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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.472 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 2.02 mg/ml ; 0.00758 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.627 mg/ml ; 0.00235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.79

Safety of [ 884494-51-3 ]

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