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[ CAS No. 3006-60-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3006-60-8
Chemical Structure| 3006-60-8
Structure of 3006-60-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3006-60-8 ]

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Product Details of [ 3006-60-8 ]

CAS No. :3006-60-8 MDL No. :MFCD00214297
Formula : C16H23NO10 Boiling Point : -
Linear Structure Formula :- InChI Key :OVPIZHVSWNOZMN-IBEHDNSVSA-N
M.W : 389.36 Pubchem ID :6547253
Synonyms :

Calculated chemistry of [ 3006-60-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 11
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.14
TPSA : 143.53 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 0.05
Log Po/w (WLOGP) : -0.79
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.56
Solubility : 10.7 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (Ali) : -2.62
Solubility : 0.94 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.89
Solubility : 50.6 mg/ml ; 0.13 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.64

Safety of [ 3006-60-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3006-60-8 ]

* 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 [ 3006-60-8 ]
  • Downstream synthetic route of [ 3006-60-8 ]

[ 3006-60-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3006-60-8 ]
  • [ 66-84-2 ]
  • [ 4704-14-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 81,85
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