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[ CAS No. 124-03-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 124-03-8
Chemical Structure| 124-03-8
Structure of 124-03-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 124-03-8 ]

CAS No. :124-03-8 MDL No. :MFCD00011774
Formula : C20H44BrN Boiling Point : -
Linear Structure Formula :- InChI Key :VUFOSBDICLTFMS-UHFFFAOYSA-M
M.W : 378.47 Pubchem ID :31280
Synonyms :
Chemical Name :Ethylhexadecyldimethylammonium bromide

Calculated chemistry of [ 124-03-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 109.56
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.57
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 6.48
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.158 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.21 mg/ml ; 0.000555 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.95
Solubility : 0.00000425 mg/ml ; 0.0000000112 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.65

Safety of [ 124-03-8 ]

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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