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[ CAS No. 25316-59-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25316-59-0
Chemical Structure| 25316-59-0
Structure of 25316-59-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25316-59-0 ]

CAS No. :25316-59-0 MDL No. :MFCD00011848
Formula : C19H34BrN Boiling Point : -
Linear Structure Formula :- InChI Key :UDYGXWPMSJPFDG-UHFFFAOYSA-M
M.W : 356.38 Pubchem ID :2724282
Synonyms :
Chemical Name :Benzyltributylammonium bromide

Calculated chemistry of [ 25316-59-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.68
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.39
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.58
Log Po/w (XLOGP3) : 6.5
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 5.29
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.63
Solubility : 0.000835 mg/ml ; 0.00000234 mol/l
Class : Moderately soluble
Log S (Ali) : -6.3
Solubility : 0.00018 mg/ml ; 0.000000506 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.66
Solubility : 0.0000078 mg/ml ; 0.0000000219 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.87

Safety of [ 25316-59-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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