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[ CAS No. 202865-80-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202865-80-3
Chemical Structure| 202865-80-3
Chemical Structure| 202865-80-3
Structure of 202865-80-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 202865-80-3 ]

CAS No. :202865-80-3 MDL No. :MFCD00070760
Formula : C9H10BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :SEMRUYDNRLXHHB-UHFFFAOYSA-N
M.W : 233.08 Pubchem ID :2773389
Synonyms :

Calculated chemistry of [ 202865-80-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.21
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 3.8
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0449 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.103 mg/ml ; 0.00044 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0186 mg/ml ; 0.0000796 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 202865-80-3 ]

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

Application In Synthesis of [ 202865-80-3 ]

* 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.

  • Upstream synthesis route of [ 202865-80-3 ]
  • Downstream synthetic route of [ 202865-80-3 ]

[ 202865-80-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 202865-80-3 ]
  • [ 1532533-67-7 ]
Reference: [1] Patent: WO2014/6572, 2014, A1,
  • 2
  • [ 202865-80-3 ]
  • [ 1532533-67-7 ]
  • [ 1532533-69-9 ]
Reference: [1] Patent: US2015/290317, 2015, A1,
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