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[ CAS No. 55-97-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55-97-0
Chemical Structure| 55-97-0
Structure of 55-97-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55-97-0 ]

CAS No. :55-97-0 MDL No. :MFCD00011787
Formula : C12H30Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 362.19 Pubchem ID :-
Synonyms :
Hexamethonium (bromide);Hexamethonium?Dibromide
Chemical Name :N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide

Calculated chemistry of [ 55-97-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.4
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.34
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : -4.03
Log Po/w (MLOGP) : -4.09
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : -2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0402 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.147 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00647 mg/ml ; 0.0000179 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 55-97-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P260-P314-P501 UN#:N/A
Hazard Statements:H373 Packing Group:N/A
GHS Pictogram:
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