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[ CAS No. 84573-16-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84573-16-0
Chemical Structure| 84573-16-0
Structure of 84573-16-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 84573-16-0 ]

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Product Details of [ 84573-16-0 ]

CAS No. :84573-16-0 MDL No. :MFCD08702699
Formula : C29H31NO7 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 505.56 Pubchem ID :-
Synonyms :
Roc-A;NSC 326408;Rocaglamide A

Calculated chemistry of [ 84573-16-0 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.34
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 136.15
TPSA : 97.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.66
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.0112 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.0146 mg/ml ; 0.0000289 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.95
Solubility : 0.0000571 mg/ml ; 0.000000113 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.22

Safety of [ 84573-16-0 ]

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:

Application In Synthesis of [ 84573-16-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 84573-16-0 ]
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