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[ CAS No. 912457-18-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 912457-18-2
Chemical Structure| 912457-18-2
Chemical Structure| 912457-18-2
Structure of 912457-18-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912457-18-2 ]

CAS No. :912457-18-2 MDL No. :MFCD22490791
Formula : C9H7BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RVJZCJPXZZKUNU-UHFFFAOYSA-N
M.W : 259.05 Pubchem ID :11958087
Synonyms :

Calculated chemistry of [ 912457-18-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 63.6 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.503 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.434 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.513 mg/ml ; 0.00198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.91

Safety of [ 912457-18-2 ]

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