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[ CAS No. 202865-71-2 ] {[proInfo.proName]}

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Chemical Structure| 202865-71-2
Chemical Structure| 202865-71-2
Structure of 202865-71-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 202865-71-2 ]

CAS No. :202865-71-2 MDL No. :MFCD00143427
Formula : C9H6BrFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ROTBALNVXDGIQY-DAFODLJHSA-N
M.W : 245.05 Pubchem ID :688316
Synonyms :

Calculated chemistry of [ 202865-71-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.77
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.138 mg/ml ; 0.000561 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.192 mg/ml ; 0.000785 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.246 mg/ml ; 0.001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 202865-71-2 ]

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