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[ CAS No. 1802489-63-9 ] {[proInfo.proName]}

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Chemical Structure| 1802489-63-9
Chemical Structure| 1802489-63-9
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Product Details of [ 1802489-63-9 ]

CAS No. :1802489-63-9 MDL No. :MFCD28975340
Formula : C9H7FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUKLOOMKIIWBBL-UHFFFAOYSA-N
M.W : 194.16 Pubchem ID :91825806
Synonyms :

Calculated chemistry of [ 1802489-63-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.43
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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.81 mg/ml ; 0.00933 mol/l
Class : Soluble
Log S (Ali) : -1.53
Solubility : 5.79 mg/ml ; 0.0298 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.697 mg/ml ; 0.00359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1802489-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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