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[ CAS No. 69113-32-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 69113-32-2
Chemical Structure| 69113-32-2
Chemical Structure| 69113-32-2
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Product Details of [ 69113-32-2 ]

CAS No. :69113-32-2 MDL No. :MFCD00216571
Formula : C7H7FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 154.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 69113-32-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.49
TPSA : 58.61 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.11 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.59 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.33 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 69113-32-2 ]

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