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[ CAS No. 1227515-04-9 ] {[proInfo.proName]}

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Chemical Structure| 1227515-04-9
Chemical Structure| 1227515-04-9
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Product Details of [ 1227515-04-9 ]

CAS No. :1227515-04-9 MDL No. :MFCD16606180
Formula : C6H5F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RXKUMWBWJIMTPO-UHFFFAOYSA-N
M.W : 178.11 Pubchem ID :21533197
Synonyms :

Calculated chemistry of [ 1227515-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.67
TPSA : 59.14 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.13 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.22 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.89 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 1227515-04-9 ]

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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