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[ CAS No. 85072-31-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85072-31-7
Chemical Structure| 85072-31-7
Chemical Structure| 85072-31-7
Structure of 85072-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85072-31-7 ]

CAS No. :85072-31-7 MDL No. :MFCD04114916
Formula : C10H11FO Boiling Point : -
Linear Structure Formula :- InChI Key :IMBGKSOCINJFCY-UHFFFAOYSA-N
M.W : 166.19 Pubchem ID :19699488
Synonyms :

Calculated chemistry of [ 85072-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.99
TPSA : 20.23 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) : 2.15
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.481 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.28 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.177 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 85072-31-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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