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[ CAS No. 23351-91-9 ] {[proInfo.proName]}

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Chemical Structure| 23351-91-9
Chemical Structure| 23351-91-9
Structure of 23351-91-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23351-91-9 ]

CAS No. :23351-91-9 MDL No. :MFCD00152019
Formula : C8H5BrO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JATKASGNRMGFSW-UHFFFAOYSA-N
M.W : 245.03 Pubchem ID :90073
Synonyms :

Calculated chemistry of [ 23351-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.06
TPSA : 74.6 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.587 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.346 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 2.43 mg/ml ; 0.00993 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 23351-91-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
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