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[ CAS No. 214917-68-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 214917-68-7
Chemical Structure| 214917-68-7
Chemical Structure| 214917-68-7
Structure of 214917-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 214917-68-7 ]

CAS No. :214917-68-7 MDL No. :MFCD03094500
Formula : C7H4F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NFIQGYBXSJQLSR-UHFFFAOYSA-N
M.W : 174.10 Pubchem ID :2778776
Synonyms :

Calculated chemistry of [ 214917-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.34
TPSA : 57.53 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.6 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.39 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.09 mg/ml ; 0.0177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 214917-68-7 ]

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