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[ CAS No. 119020-06-3 ] {[proInfo.proName]}

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Chemical Structure| 119020-06-3
Chemical Structure| 119020-06-3
Structure of 119020-06-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119020-06-3 ]

CAS No. :119020-06-3 MDL No. :MFCD04115334
Formula : C13H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AUVGQGIWVNDVSL-UHFFFAOYSA-N
M.W : 230.26 Pubchem ID :14814120
Synonyms :

Calculated chemistry of [ 119020-06-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.37
TPSA : 53.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.761 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.488 mg/ml ; 0.00212 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.365 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 119020-06-3 ]

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

Application In Synthesis of [ 119020-06-3 ]

* 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 [ 119020-06-3 ]
  • Downstream synthetic route of [ 119020-06-3 ]

[ 119020-06-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 172876-96-9 ]
  • [ 1148-11-4 ]
  • [ 14631-43-7 ]
  • [ 119020-06-3 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 3, p. 1790 - 1800
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