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[ CAS No. 29682-39-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29682-39-1
Chemical Structure| 29682-39-1
Structure of 29682-39-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29682-39-1 ]

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Product Details of [ 29682-39-1 ]

CAS No. :29682-39-1 MDL No. :MFCD00051514
Formula : C6H3BrClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YKSXEJZFIQAUHJ-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :34667
Synonyms :

Calculated chemistry of [ 29682-39-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.97
TPSA : 45.82 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.02
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) : -3.69
Solubility : 0.0482 mg/ml ; 0.000204 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0307 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.132 mg/ml ; 0.000558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 29682-39-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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