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[ CAS No. 86776-50-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86776-50-3
Chemical Structure| 86776-50-3
Structure of 86776-50-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 86776-50-3 ]

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Product Details of [ 86776-50-3 ]

CAS No. :86776-50-3 MDL No. :MFCD00689047
Formula : C16H12FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CDXMJQJMSJCJLU-UHFFFAOYSA-N
M.W : 269.27 Pubchem ID :13643744
Synonyms :

Calculated chemistry of [ 86776-50-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.29
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 3.62
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0179 mg/ml ; 0.0000664 mol/l
Class : Moderately soluble
Log S (Ali) : -4.7
Solubility : 0.00535 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000466 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 86776-50-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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