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[ CAS No. 882847-13-4 ] {[proInfo.proName]}

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Chemical Structure| 882847-13-4
Chemical Structure| 882847-13-4
Structure of 882847-13-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 882847-13-4 ]

CAS No. :882847-13-4 MDL No. :MFCD07781255
Formula : C20H39NO10 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FTTYOIHYERRXQB-UHFFFAOYSA-N
M.W : 453.52 Pubchem ID :2756002
Synonyms :
Chemical Name :Boc-21-amino-4,7,10,13,16,19-hexaoxaheneicosanoic acid

Calculated chemistry of [ 882847-13-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 24
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.05
TPSA : 131.01 ?2

Pharmacokinetics

GI absorption : High
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) : -9.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.88
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 1.42

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.78
Solubility : 75.6 mg/ml ; 0.167 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 6.78 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0295 mg/ml ; 0.000065 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.18

Safety of [ 882847-13-4 ]

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