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[ CAS No. 31752-99-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31752-99-5
Chemical Structure| 31752-99-5
Structure of 31752-99-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31752-99-5 ]

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Product Details of [ 31752-99-5 ]

CAS No. :31752-99-5 MDL No. :MFCD00078077
Formula : C21H20O5 Boiling Point : -
Linear Structure Formula :- InChI Key :SZJVIFMPKWMGSX-AKHDSKFASA-N
M.W : 352.38 Pubchem ID :2724295
Synonyms :

Calculated chemistry of [ 31752-99-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.03
TPSA : 72.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0366 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -4.29
Solubility : 0.0182 mg/ml ; 0.0000516 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00323 mg/ml ; 0.00000916 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.96

Safety of [ 31752-99-5 ]

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 [ 31752-99-5 ]

* 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 [ 31752-99-5 ]
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