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[ CAS No. 823222-03-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 823222-03-3
Chemical Structure| 823222-03-3
Chemical Structure| 823222-03-3
Structure of 823222-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 823222-03-3 ]

CAS No. :823222-03-3 MDL No. :MFCD16610250
Formula : C7H3BrF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WHSHCWILIXJEGV-UHFFFAOYSA-N
M.W : 270.00 Pubchem ID :71419272
Synonyms :

Calculated chemistry of [ 823222-03-3 ]

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 : 1.0
Molar Refractivity : 43.9
TPSA : 50.19 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.195 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.282 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.197 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.02

Safety of [ 823222-03-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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