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[ CAS No. 247176-22-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 247176-22-3
Chemical Structure| 247176-22-3
Chemical Structure| 247176-22-3
Structure of 247176-22-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 247176-22-3 ]

CAS No. :247176-22-3 MDL No. :MFCD07368020
Formula : C10H11BrF2O Boiling Point : -
Linear Structure Formula :- InChI Key :VZOZRBSBWHDDHS-UHFFFAOYSA-N
M.W :265.10 Pubchem ID :17808716
Synonyms :

Calculated chemistry of [ 247176-22-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.97
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 4.04
Log Po/w (WLOGP) : 4.75
Log Po/w (MLOGP) : 4.27
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 4.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.08
Solubility : 0.022 mg/ml ; 0.0000828 mol/l
Class : Moderately soluble
Log S (Ali) : -3.94
Solubility : 0.0306 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00187 mg/ml ; 0.00000705 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 247176-22-3 ]

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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