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[ CAS No. 52730-14-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52730-14-0
Chemical Structure| 52730-14-0
Structure of 52730-14-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 52730-14-0 ]

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Product Details of [ 52730-14-0 ]

CAS No. :52730-14-0 MDL No. :MFCD31814462
Formula : C21H26O10 Boiling Point : -
Linear Structure Formula :- InChI Key :OBNBHYQEYRONSE-IFLJBQAJSA-N
M.W : 438.43 Pubchem ID :54141638
Synonyms :

Calculated chemistry of [ 52730-14-0 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.52
Num. rotatable bonds : 11
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.5
TPSA : 123.66 Ų

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 : Yes
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.68
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0834 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -5.02
Solubility : 0.00416 mg/ml ; 0.0000095 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.349 mg/ml ; 0.000796 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.84

Safety of [ 52730-14-0 ]

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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