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[ CAS No. 797789-01-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 797789-01-6
Chemical Structure| 797789-01-6
Structure of 797789-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 797789-01-6 ]

CAS No. :797789-01-6 MDL No. :MFCD03427625
Formula : C12H21F3N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :BQBJIBLQQWXKBH-UHFFFAOYSA-M
M.W : 330.37 Pubchem ID :2734251
Synonyms :

Calculated chemistry of [ 797789-01-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.08
TPSA : 74.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.66
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 4.59
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0756 mg/ml ; 0.000229 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0144 mg/ml ; 0.0000435 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.557 mg/ml ; 0.00169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 797789-01-6 ]

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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