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[ CAS No. 912763-96-3 ] {[proInfo.proName]}

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Chemical Structure| 912763-96-3
Chemical Structure| 912763-96-3
Structure of 912763-96-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 912763-96-3 ]

CAS No. :912763-96-3 MDL No. :MFCD07377131
Formula : C11H8FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CXCYDRWKAXDSED-UHFFFAOYSA-N
M.W : 237.18 Pubchem ID :16394871
Synonyms :

Calculated chemistry of [ 912763-96-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.35
TPSA : 72.56 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.354 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.185 mg/ml ; 0.000778 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0678 mg/ml ; 0.000286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 912763-96-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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