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[ CAS No. 157716-52-4 ] {[proInfo.proName]}

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Chemical Structure| 157716-52-4
Chemical Structure| 157716-52-4
Structure of 157716-52-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 157716-52-4 ]

CAS No. :157716-52-4 MDL No. :
Formula : C25H52NO4P Boiling Point : -
Linear Structure Formula :- InChI Key :SZFPYBIJACMNJV-UHFFFAOYSA-N
M.W : 461.66 Pubchem ID :148177
Synonyms :
KRX-0401;NSC 639966;NKA17;D21266
Chemical Name :1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate

Calculated chemistry of [ 157716-52-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 20
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 138.51
TPSA : 68.4 ?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) : -3.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.35
Log Po/w (XLOGP3) : 8.42
Log Po/w (WLOGP) : 7.68
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 6.58
Consensus Log Po/w : 4.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.69
Solubility : 0.0000949 mg/ml ; 0.000000206 mol/l
Class : Poorly soluble
Log S (Ali) : -9.73
Solubility : 0.000000087 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.92
Solubility : 0.00000552 mg/ml ; 0.000000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.76

Safety of [ 157716-52-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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