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[ CAS No. 197516-57-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 197516-57-7
Chemical Structure| 197516-57-7
Chemical Structure| 197516-57-7
Structure of 197516-57-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 197516-57-7 ]

CAS No. :197516-57-7 MDL No. :MFCD11226310
Formula : C9H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CTCSAWGFOPOVEU-UHFFFAOYSA-N
M.W : 168.17 Pubchem ID :25067368
Synonyms :

Calculated chemistry of [ 197516-57-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.65
TPSA : 26.3 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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.494 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.628 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.124 mg/ml ; 0.000736 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 197516-57-7 ]

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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