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[ CAS No. 99655-68-2 ] {[proInfo.proName]}

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Chemical Structure| 99655-68-2
Chemical Structure| 99655-68-2
Structure of 99655-68-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99655-68-2 ]

CAS No. :99655-68-2 MDL No. :MFCD02681986
Formula : C14H10BrNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MXPFKHHDXIJNDX-UHFFFAOYSA-N
M.W : 336.20 Pubchem ID :2776215
Synonyms :

Calculated chemistry of [ 99655-68-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.71
TPSA : 47.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.92
Log Po/w (WLOGP) : 4.72
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.85
Solubility : 0.00479 mg/ml ; 0.0000142 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00815 mg/ml ; 0.0000242 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.000638 mg/ml ; 0.0000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 99655-68-2 ]

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

Application In Synthesis of [ 99655-68-2 ]

* 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 [ 99655-68-2 ]
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