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[ CAS No. 1108666-05-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1108666-05-2
Chemical Structure| 1108666-05-2
Chemical Structure| 1108666-05-2
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Product Details of [ 1108666-05-2 ]

CAS No. :1108666-05-2 MDL No. :MFCD29493186
Formula : C8H7F2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VKINKNMSRZCLAZ-UHFFFAOYSA-N
M.W : 203.14 Pubchem ID :107076912
Synonyms :

Calculated chemistry of [ 1108666-05-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.4
TPSA : 72.55 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.827 mg/ml ; 0.00407 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.201 mg/ml ; 0.000989 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.49 mg/ml ; 0.0172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1108666-05-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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