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[ CAS No. 115467-07-7 ] {[proInfo.proName]}

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Chemical Structure| 115467-07-7
Chemical Structure| 115467-07-7
Structure of 115467-07-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115467-07-7 ]

CAS No. :115467-07-7 MDL No. :MFCD03412225
Formula : C7H2BrF5O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 276.99 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 115467-07-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.74
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 4.0
Log Po/w (WLOGP) : 5.73
Log Po/w (MLOGP) : 3.85
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0151 mg/ml ; 0.0000546 mol/l
Class : Moderately soluble
Log S (Ali) : -3.9
Solubility : 0.0352 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.0102 mg/ml ; 0.0000369 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 115467-07-7 ]

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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