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[ CAS No. 1303972-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1303972-95-3
Chemical Structure| 1303972-95-3
Chemical Structure| 1303972-95-3
Structure of 1303972-95-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1303972-95-3 ]

CAS No. :1303972-95-3 MDL No. :MFCD18909799
Formula : C13H21F2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VAUFIYFDCANVBM-UHFFFAOYSA-N
M.W : 293.31 Pubchem ID :122199555
Synonyms :

Calculated chemistry of [ 1303972-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.44
TPSA : 55.84 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.15
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.719 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.333 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 1.49 mg/ml ; 0.00508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.32

Safety of [ 1303972-95-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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