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[ CAS No. 915976-32-8 ] {[proInfo.proName]}

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Chemical Structure| 915976-32-8
Chemical Structure| 915976-32-8
Structure of 915976-32-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 915976-32-8 ]

CAS No. :915976-32-8 MDL No. :MFCD15071876
Formula : C12H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :SCKQPFVBRJQINF-IUCAKERBSA-N
M.W : 259.30 Pubchem ID :56605016
Synonyms :

Calculated chemistry of [ 915976-32-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.65
TPSA : 76.07 Ų

Pharmacokinetics

GI absorption : High
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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.17
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 5.06 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -2.12
Solubility : 1.95 mg/ml ; 0.00751 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.55
Solubility : 73.4 mg/ml ; 0.283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.38

Safety of [ 915976-32-8 ]

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 [ 915976-32-8 ]

* 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 [ 915976-32-8 ]
  • Downstream synthetic route of [ 915976-32-8 ]

[ 915976-32-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 915976-31-7 ]
  • [ 915976-32-8 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8081 - 8086
[2] Patent: WO2006/125974, 2006, A1, . Location in patent: Page/Page column 59
  • 2
  • [ 108963-96-8 ]
  • [ 915976-32-8 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8081 - 8086
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