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[ CAS No. 27159-32-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 27159-32-6
Chemical Structure| 27159-32-6
Chemical Structure| 27159-32-6
Structure of 27159-32-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 27159-32-6 ]

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Product Details of [ 27159-32-6 ]

CAS No. :27159-32-6 MDL No. :MFCD00014404
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :IVPPRWDCTCLFSP-UHFFFAOYSA-N
M.W : 165.23 Pubchem ID :97731
Synonyms :

Calculated chemistry of [ 27159-32-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.79
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.1 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.55 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.128 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 27159-32-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 27159-32-6 ]

* 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 [ 27159-32-6 ]

[ 27159-32-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 199595-94-3 ]
  • [ 4383-22-6 ]
  • [ 27159-32-6 ]
  • [ 123-38-6 ]
  • [ 100-46-9 ]
  • [ 4720-29-0 ]
  • 2
  • [ 27159-32-6 ]
  • [ 1214385-51-9 ]
  • [ 1420476-87-4 ]
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