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[ CAS No. 207989-90-0 ] {[proInfo.proName]}

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Chemical Structure| 207989-90-0
Chemical Structure| 207989-90-0
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Product Details of [ 207989-90-0 ]

CAS No. :207989-90-0 MDL No. :MFCD15527558
Formula : C10H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :PFJCJXIUAVSTJB-UHFFFAOYSA-N
M.W : 240.10 Pubchem ID :12056595
Synonyms :

Calculated chemistry of [ 207989-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.33
TPSA : 29.1 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.42 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 2.08 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0202 mg/ml ; 0.0000841 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 207989-90-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 207989-90-0 ]

* 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 [ 207989-90-0 ]
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