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[ CAS No. 1286281-32-0 ] {[proInfo.proName]}

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Chemical Structure| 1286281-32-0
Chemical Structure| 1286281-32-0
Structure of 1286281-32-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1286281-32-0 ]

CAS No. :1286281-32-0 MDL No. :MFCD13184944
Formula : C19H39NO8 Boiling Point : -
Linear Structure Formula :- InChI Key :QGSFECNPSLZGGT-UHFFFAOYSA-N
M.W : 409.51 Pubchem ID :51340920
Synonyms :
Chemical Name :tert-Butyl 1-amino-3,6,9,12,15,18-hexaoxahenicosan-21-oate

Calculated chemistry of [ 1286281-32-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 22
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.99
TPSA : 107.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.81
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : -0.83
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 152.0 mg/ml ; 0.372 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 41.6 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.0147 mg/ml ; 0.0000359 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.72

Safety of [ 1286281-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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