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[ CAS No. 215801-73-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 215801-73-3
Chemical Structure| 215801-73-3
Chemical Structure| 215801-73-3
Structure of 215801-73-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 215801-73-3 ]

CAS No. :215801-73-3 MDL No. :MFCD08690744
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LJQYQWOPXLPHDV-UHFFFAOYSA-N
M.W : 191.16 Pubchem ID :18414347
Synonyms :

Calculated chemistry of [ 215801-73-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.444 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.613 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 215801-73-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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