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[ CAS No. 957121-09-4 ] {[proInfo.proName]}

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Chemical Structure| 957121-09-4
Chemical Structure| 957121-09-4
Structure of 957121-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957121-09-4 ]

CAS No. :957121-09-4 MDL No. :MFCD12026712
Formula : C7H7BBrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DJJQBIXFCLTFQS-UHFFFAOYSA-N
M.W : 232.84 Pubchem ID :44558140
Synonyms :

Calculated chemistry of [ 957121-09-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.89
TPSA : 40.46 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.34 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.816 mg/ml ; 0.0035 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.357 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 957121-09-4 ]

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