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[ CAS No. 884495-47-0 ] {[proInfo.proName]}

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Chemical Structure| 884495-47-0
Chemical Structure| 884495-47-0
Structure of 884495-47-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 884495-47-0 ]

CAS No. :884495-47-0 MDL No. :MFCD03840797
Formula : C6H2BrF2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QYDCWSXHLDNEBD-UHFFFAOYSA-N
M.W : 237.99 Pubchem ID :24728632
Synonyms :

Calculated chemistry of [ 884495-47-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.88
TPSA : 45.82 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.124 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.133 mg/ml ; 0.000559 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.152 mg/ml ; 0.000638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 884495-47-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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