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[ CAS No. 106719-44-2 ] {[proInfo.proName]}

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Chemical Structure| 106719-44-2
Chemical Structure| 106719-44-2
Structure of 106719-44-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 106719-44-2 ]

CAS No. :106719-44-2 MDL No. :MFCD00076956
Formula : C11H22N2O4 Boiling Point : No data available
Linear Structure Formula :H2N(CH2)4CH(COOH)(NHCOOC(CH3)3) InChI Key :DQUHYEDEGRNAFO-MRVPVSSYSA-N
M.W : 246.30 Pubchem ID :7018770
Synonyms :

Calculated chemistry of [ 106719-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 63.98
TPSA : 101.65 ?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) : -8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : -1.59
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.23
Solubility : 417.0 mg/ml ; 1.69 mol/l
Class : Highly soluble
Log S (Ali) : -0.04
Solubility : 227.0 mg/ml ; 0.921 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 7.44 mg/ml ; 0.0302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.89

Safety of [ 106719-44-2 ]

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