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[ CAS No. 104719-63-3 ] {[proInfo.proName]}

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Chemical Structure| 104719-63-3
Chemical Structure| 104719-63-3
Structure of 104719-63-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 104719-63-3 ]

CAS No. :104719-63-3 MDL No. :MFCD00076927
Formula : C14H25NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 303.35 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 104719-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.02
TPSA : 101.93 ?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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 2.18 mg/ml ; 0.00717 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.101 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 3.4 mg/ml ; 0.0112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.41

Safety of [ 104719-63-3 ]

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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