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[ CAS No. 63968-64-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 63968-64-9
Chemical Structure| 63968-64-9
Structure of 63968-64-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63968-64-9 ]

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Product Details of [ 63968-64-9 ]

CAS No. :63968-64-9 MDL No. :MFCD00081057
Formula : C15H22O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 282.33 Pubchem ID :-
Synonyms :
Qinghaosu;NSC 369397;Artemisinin, also known as qinghaosu (Chinese: 青蒿素)
Chemical Name :(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

Calculated chemistry of [ 63968-64-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.38
TPSA : 53.99 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.108 mg/ml ; 0.000382 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0571 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 2.61 mg/ml ; 0.00925 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 6.13

Safety of [ 63968-64-9 ]

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:

Application In Synthesis of [ 63968-64-9 ]

* 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 [ 63968-64-9 ]
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