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[ CAS No. 583880-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 583880-95-9
Chemical Structure| 583880-95-9
Chemical Structure| 583880-95-9
Structure of 583880-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 583880-95-9 ]

CAS No. :583880-95-9 MDL No. :MFCD19370105
Formula : C9H7FO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FXXMBGNOEIFPTJ-UHFFFAOYSA-N
M.W : 198.15 Pubchem ID :59296110
Synonyms :

Calculated chemistry of [ 583880-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.9
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.97 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.35 mg/ml ; 0.00683 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.91 mg/ml ; 0.0147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 583880-95-9 ]

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