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[ CAS No. 16932-45-9 ] {[proInfo.proName]}

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Chemical Structure| 16932-45-9
Chemical Structure| 16932-45-9
Structure of 16932-45-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16932-45-9 ]

CAS No. :16932-45-9 MDL No. :MFCD07780177
Formula : C8H9BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VHVYSMMZHORFKU-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :612296
Synonyms :

Calculated chemistry of [ 16932-45-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 18.46 Ų

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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.35

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 : 0.311 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.3 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0668 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 16932-45-9 ]

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

Application In Synthesis of [ 16932-45-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 16932-45-9 ]
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