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[ CAS No. 64744-50-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64744-50-9
Chemical Structure| 64744-50-9
Chemical Structure| 64744-50-9
Structure of 64744-50-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64744-50-9 ]

CAS No. :64744-50-9 MDL No. :MFCD00177938
Formula : C9H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :JAWPQJDOQPSNIQ-UHFFFAOYSA-N
M.W : 153.22 Pubchem ID :47457
Synonyms :
Chemical Name :2-Azaspiro[4.5]decan-3-one

Calculated chemistry of [ 64744-50-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.81
TPSA : 29.1 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.9 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 3.07 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.786 mg/ml ; 0.00513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 64744-50-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64744-50-9 ]

* 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 [ 64744-50-9 ]
  • Downstream synthetic route of [ 64744-50-9 ]

[ 64744-50-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64744-50-9 ]
  • [ 227626-60-0 ]
Reference: [1] Patent: US2008/39456, 2008, A1,
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