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[ CAS No. 1415-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1415-73-2
Chemical Structure| 1415-73-2
Structure of 1415-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1415-73-2 ]

CAS No. :1415-73-2 MDL No. :MFCD00151160
Formula : C21H22O9 Boiling Point : -
Linear Structure Formula :- InChI Key :AFHJQYHRLPMKHU-OSYMLPPYSA-N
M.W : 418.39 Pubchem ID :12305761
Synonyms :
Aloin-A;Barbaloin-A;Aloin, Barbaloin, Aloinum;Barbalin;Barbaloin

Calculated chemistry of [ 1415-73-2 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 7.0
Molar Refractivity : 101.96
TPSA : 167.91 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) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : -1.04
Log Po/w (MLOGP) : -1.59
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.46
Solubility : 1.46 mg/ml ; 0.0035 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.466 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 6.77 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.97

Safety of [ 1415-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1415-73-2 ]

* 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 [ 1415-73-2 ]

[ 1415-73-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1415-73-2 ]
  • [ 481-72-1 ]
  • 2
  • [ 1415-73-2 ]
  • [ 481-74-3 ]
  • 3
  • [ 1415-73-2 ]
  • [ 65615-58-9 ]
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