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[ CAS No. 886363-98-0 ] {[proInfo.proName]}

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Chemical Structure| 886363-98-0
Chemical Structure| 886363-98-0
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Product Details of [ 886363-98-0 ]

CAS No. :886363-98-0 MDL No. :MFCD07374365
Formula : C8H5FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUPBGNXKHUFFPR-UHFFFAOYSA-N
M.W :180.14 Pubchem ID :55252862
Synonyms :

Calculated chemistry of [ 886363-98-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.11
TPSA : 54.6 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.587 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.593 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.74
Solubility : 3.3 mg/ml ; 0.0183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 886363-98-0 ]

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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