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[ CAS No. 83922-51-4 ] {[proInfo.proName]}

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Chemical Structure| 83922-51-4
Chemical Structure| 83922-51-4
Structure of 83922-51-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 83922-51-4 ]

CAS No. :83922-51-4 MDL No. :MFCD01213915
Formula : C7H8BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DCAVLRMJGJXYMZ-UHFFFAOYSA-N
M.W : 250.11 Pubchem ID :798932
Synonyms :

Calculated chemistry of [ 83922-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.41
TPSA : 54.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.133 mg/ml ; 0.000533 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0984 mg/ml ; 0.000393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0601 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 83922-51-4 ]

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