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[ CAS No. 1357910-26-9 ] {[proInfo.proName]}

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Chemical Structure| 1357910-26-9
Chemical Structure| 1357910-26-9
Structure of 1357910-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1357910-26-9 ]

CAS No. :1357910-26-9 MDL No. :MFCD26967853
Formula : C29H36O15 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 624.59 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1357910-26-9 ]

Physicochemical Properties

Num. heavy atoms : 44
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 11
Num. H-bond acceptors : 15.0
Num. H-bond donors : 9.0
Molar Refractivity : 148.42
TPSA : 245.29 Ų

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) : -10.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -1.12
Log Po/w (MLOGP) : -2.37
Log Po/w (SILICOS-IT) : -1.14
Consensus Log Po/w : -0.52

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.836 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0409 mg/ml ; 0.0000655 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.22
Solubility : 377.0 mg/ml ; 0.604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.38

Safety of [ 1357910-26-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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