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[ CAS No. 868156-46-1 ] {[proInfo.proName]}

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Chemical Structure| 868156-46-1
Chemical Structure| 868156-46-1
Structure of 868156-46-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 868156-46-1 ]

CAS No. :868156-46-1 MDL No. :MFCD32701904
Formula : C8H16O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 192.21 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 868156-46-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 44.19
TPSA : 90.15 Ų

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) : -9.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -2.33
Log Po/w (WLOGP) : -1.76
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : -0.98
Consensus Log Po/w : -1.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.57
Solubility : 711.0 mg/ml ; 3.7 mol/l
Class : Highly soluble
Log S (Ali) : 0.97
Solubility : 1810.0 mg/ml ; 9.41 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.37
Solubility : 4500.0 mg/ml ; 23.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.97

Safety of [ 868156-46-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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