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[ CAS No. 215949-57-8 ] {[proInfo.proName]}

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Chemical Structure| 215949-57-8
Chemical Structure| 215949-57-8
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Product Details of [ 215949-57-8 ]

CAS No. :215949-57-8 MDL No. :MFCD02664811
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LHFFNLRLDVODNC-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :3613522
Synonyms :

Calculated chemistry of [ 215949-57-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.65
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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.211 mg/ml ; 0.000922 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.312 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0865 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 215949-57-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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