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[ CAS No. 55119-09-0 ] {[proInfo.proName]}

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Chemical Structure| 55119-09-0
Chemical Structure| 55119-09-0
Structure of 55119-09-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55119-09-0 ]

CAS No. :55119-09-0 MDL No. :MFCD00218272
Formula : C12H5Br4N Boiling Point : -
Linear Structure Formula :- InChI Key :FNHISDQCWYSMTO-UHFFFAOYSA-N
M.W : 482.79 Pubchem ID :258744
Synonyms :

Calculated chemistry of [ 55119-09-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.6
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 6.15
Log Po/w (WLOGP) : 6.37
Log Po/w (MLOGP) : 5.42
Log Po/w (SILICOS-IT) : 6.19
Consensus Log Po/w : 5.52

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.27
Solubility : 0.0000257 mg/ml ; 0.0000000532 mol/l
Class : Poorly soluble
Log S (Ali) : -6.26
Solubility : 0.000262 mg/ml ; 0.000000544 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.21
Solubility : 0.00000299 mg/ml ; 0.0000000062 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.8

Safety of [ 55119-09-0 ]

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