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[ CAS No. 202865-60-9 ] {[proInfo.proName]}

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Chemical Structure| 202865-60-9
Chemical Structure| 202865-60-9
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Product Details of [ 202865-60-9 ]

CAS No. :202865-60-9 MDL No. :MFCD00143258
Formula : C7H5BrF2O Boiling Point : -
Linear Structure Formula :- InChI Key :OOTXNQBDWFJMNN-UHFFFAOYSA-N
M.W : 223.01 Pubchem ID :2724983
Synonyms :

Calculated chemistry of [ 202865-60-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.55
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.107 mg/ml ; 0.000481 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.511 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0254 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 202865-60-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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