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[ CAS No. 604-68-2 ] {[proInfo.proName]}

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Chemical Structure| 604-68-2
Chemical Structure| 604-68-2
Structure of 604-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 604-68-2 ]

CAS No. :604-68-2 MDL No. :MFCD00064071
Formula : C16H22O11 Boiling Point : -
Linear Structure Formula :- InChI Key :LPTITAGPBXDDGR-LJIZCISZSA-N
M.W : 390.34 Pubchem ID :2723636
Synonyms :

Calculated chemistry of [ 604-68-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 11
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.42
TPSA : 140.73 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : -0.37
Log Po/w (MLOGP) : -0.6
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 4.58 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -3.16
Solubility : 0.27 mg/ml ; 0.000691 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.57
Solubility : 104.0 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.79

Safety of [ 604-68-2 ]

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 [ 604-68-2 ]

* 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.

  • Upstream synthesis route of [ 604-68-2 ]
  • Downstream synthetic route of [ 604-68-2 ]

[ 604-68-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 604-68-2 ]
  • [ 761423-87-4 ]
Reference: [1] Patent: CN108276396, 2018, A,
  • 2
  • [ 604-68-2 ]
  • [ 951382-34-6 ]
Reference: [1] Patent: CN108276396, 2018, A,
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