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[ CAS No. 858515-66-9 ] {[proInfo.proName]}

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Chemical Structure| 858515-66-9
Chemical Structure| 858515-66-9
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Product Details of [ 858515-66-9 ]

CAS No. :858515-66-9 MDL No. :MFCD09954940
Formula : C9H6FNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BGNHSQYGVIUBBX-UHFFFAOYSA-N
M.W : 179.15 Pubchem ID :28806320
Synonyms :

Calculated chemistry of [ 858515-66-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.22
TPSA : 53.09 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.346 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.262 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.208 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 858515-66-9 ]

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