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[ CAS No. 1187055-62-4 ] {[proInfo.proName]}

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Chemical Structure| 1187055-62-4
Chemical Structure| 1187055-62-4
Structure of 1187055-62-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1187055-62-4 ]

CAS No. :1187055-62-4 MDL No. :MFCD22415260
Formula : C11H19F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 268.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1187055-62-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.3
TPSA : 50.36 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.55
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) : -2.48
Solubility : 0.894 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.47 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.538 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.4

Safety of [ 1187055-62-4 ]

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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