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[ CAS No. 119308-57-5 ] {[proInfo.proName]}

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Chemical Structure| 119308-57-5
Chemical Structure| 119308-57-5
Structure of 119308-57-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 119308-57-5 ]

CAS No. :119308-57-5 MDL No. :MFCD11042543
Formula : C7H5Br2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XGHFPTMUVIDZNF-UHFFFAOYSA-N
M.W : 294.93 Pubchem ID :19261659
Synonyms :

Calculated chemistry of [ 119308-57-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.92
TPSA : 39.19 ?2

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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0677 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.175 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0471 mg/ml ; 0.00016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 119308-57-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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