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[ CAS No. 39012-20-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39012-20-9
Chemical Structure| 39012-20-9
Structure of 39012-20-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39012-20-9 ]

CAS No. :39012-20-9 MDL No. :MFCD00135962
Formula : C23H28O13 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 512.46 Pubchem ID :-
Synonyms :
Ampicoside;6-Vanilloylcatalpol;Vanilloyl catalpol

Calculated chemistry of [ 39012-20-9 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 8
Num. H-bond acceptors : 13.0
Num. H-bond donors : 6.0
Molar Refractivity : 114.79
TPSA : 197.13 Ų

Pharmacokinetics

GI absorption : Low
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) : -10.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : -1.37
Log Po/w (WLOGP) : -2.01
Log Po/w (MLOGP) : -2.14
Log Po/w (SILICOS-IT) : -1.8
Consensus Log Po/w : -1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 9.12 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 2.76 mg/ml ; 0.00538 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.84
Solubility : 3560.0 mg/ml ; 6.95 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.99

Safety of [ 39012-20-9 ]

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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