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[ CAS No. 155826-26-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 155826-26-9
Chemical Structure| 155826-26-9
Chemical Structure| 155826-26-9
Structure of 155826-26-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 155826-26-9 ]

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Product Details of [ 155826-26-9 ]

CAS No. :155826-26-9 MDL No. :MFCD11582881
Formula : C8H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UQEFRJJPHHMUQP-UHFFFAOYSA-N
M.W : 155.19 Pubchem ID :18428037
Synonyms :

Calculated chemistry of [ 155826-26-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.67
TPSA : 37.38 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) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : 0.06
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.47
Solubility : 52.8 mg/ml ; 0.34 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 154.0 mg/ml ; 0.991 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.64
Solubility : 35.2 mg/ml ; 0.227 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 155826-26-9 ]

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 [ 155826-26-9 ]

* 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 [ 155826-26-9 ]
  • Downstream synthetic route of [ 155826-26-9 ]

[ 155826-26-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 69001-10-1 ]
  • [ 155826-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 2058 - 2073
  • 2
  • [ 7755-92-2 ]
  • [ 830-03-5 ]
  • [ 100-02-7 ]
  • [ 155826-26-9 ]
Reference: [1] International Journal of Chemical Kinetics, 2016, vol. 48, # 6, p. 337 - 343
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