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[ CAS No. 243659-15-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 243659-15-6
Chemical Structure| 243659-15-6
Chemical Structure| 243659-15-6
Structure of 243659-15-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 243659-15-6 ]

CAS No. :243659-15-6 MDL No. :MFCD00236239
Formula : C9H8F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QAIYQXXEMHGUNB-UHFFFAOYSA-N
M.W : 202.16 Pubchem ID :2774127
Synonyms :

Calculated chemistry of [ 243659-15-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.58
TPSA : 46.53 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.464 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.208 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.598 mg/ml ; 0.00296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 243659-15-6 ]

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