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[ CAS No. 20826-94-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20826-94-2
Chemical Structure| 20826-94-2
Chemical Structure| 20826-94-2
Structure of 20826-94-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20826-94-2 ]

CAS No. :20826-94-2 MDL No. :MFCD00044715
Formula : C9H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PJMKFKUFBDXYEC-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :2723663
Synonyms :

Calculated chemistry of [ 20826-94-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.75
TPSA : 43.37 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 16.2 mg/ml ; 0.0951 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 13.4 mg/ml ; 0.0785 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.65 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 20826-94-2 ]

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

Application In Synthesis of [ 20826-94-2 ]

* 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 [ 20826-94-2 ]
  • Downstream synthetic route of [ 20826-94-2 ]

[ 20826-94-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20826-94-2 ]
  • [ 393509-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 4, p. 794 - 806
[2] Patent: WO2006/113150, 2006, A1,
[3] Patent: WO2006/113150, 2006, A1,
[4] Patent: WO2006/113150, 2006, A1,
[5] Patent: WO2006/113150, 2006, A1,
  • 2
  • [ 20826-94-2 ]
  • [ 1206123-37-6 ]
Reference: [1] Patent: WO2011/94008, 2011, A1,
[2] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 12, p. 1313 - 1317
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