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[ CAS No. 1359655-87-0 ]

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Chemical Structure| 1359655-87-0
Chemical Structure| 1359655-87-0
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Product Details of [ 1359655-87-0 ]

CAS No. :1359655-87-0 MDL No. :MFCD21364586
Formula : C10H9FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NGXRVKIDBAOAKL-UHFFFAOYSA-N
M.W :208.19 g/mol Pubchem ID :67976050
Synonyms :

Calculated chemistry of [ 1359655-87-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.24
TPSA : 43.6 Ų

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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.261 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.219 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.293 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1359655-87-0 ]

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