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[ CAS No. 104777-68-6 ] {[proInfo.proName]}

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Chemical Structure| 104777-68-6
Chemical Structure| 104777-68-6
Structure of 104777-68-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104777-68-6 ]

CAS No. :104777-68-6 MDL No. :MFCD20527298
Formula : C29H36O16 Boiling Point : -
Linear Structure Formula :- InChI Key :KFEFLPDKISUVNR-QJEHNBJNSA-N
M.W : 640.59 Pubchem ID :5281788
Synonyms :
Y0160;C10485

Calculated chemistry of [ 104777-68-6 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 12
Num. H-bond acceptors : 16.0
Num. H-bond donors : 10.0
Molar Refractivity : 149.58
TPSA : 265.52 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) : -10.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : -2.15
Log Po/w (MLOGP) : -3.11
Log Po/w (SILICOS-IT) : -1.74
Consensus Log Po/w : -1.34

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.59
Solubility : 1.66 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0521 mg/ml ; 0.0000814 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : 0.36
Solubility : 1470.0 mg/ml ; 2.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.41

Safety of [ 104777-68-6 ]

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 [ 104777-68-6 ]

* 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 [ 104777-68-6 ]

[ 104777-68-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 104777-68-6 ]
  • [ 2280-44-6 ]
  • 2
  • [ 104777-68-6 ]
  • [ 331-39-5 ]
  • 3
  • 3,4-dihydroxy-β-phenethyl-O-β-D-glucopyranosyl-(1->3)-O-α-rhamnopyranosyl-(1->6)-4-caffeoyl-β-D-glucopyranoside [ No CAS ]
  • [ 104777-68-6 ]
  • [ 84744-28-5 ]
  • [ 79916-77-1 ]
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