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[ CAS No. 2225878-70-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2225878-70-4
Chemical Structure| 2225878-70-4
Chemical Structure| 2225878-70-4
Structure of 2225878-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2225878-70-4 ]

CAS No. :2225878-70-4 MDL No. :MFCD31718489
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XEXCDWRCIMYVRU-UHFFFAOYSA-N
M.W : 191.16 Pubchem ID :138040101
Synonyms :

Calculated chemistry of [ 2225878-70-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.313 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.346 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 2225878-70-4 ]

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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