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[ CAS No. 368443-82-7 ] {[proInfo.proName]}

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Chemical Structure| 368443-82-7
Chemical Structure| 368443-82-7
Structure of 368443-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 368443-82-7 ]

CAS No. :368443-82-7 MDL No. :MFCD09842078
Formula : C20H19NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :UEUZUMRMWJUEMK-QGZVFWFLSA-N
M.W : 369.37 Pubchem ID :10981477
Synonyms :

Calculated chemistry of [ 368443-82-7 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 96.07
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.132 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.0187 mg/ml ; 0.0000505 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00413 mg/ml ; 0.0000112 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.72

Safety of [ 368443-82-7 ]

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 [ 368443-82-7 ]

* 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 [ 368443-82-7 ]
  • Downstream synthetic route of [ 368443-82-7 ]

[ 368443-82-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 368443-81-6 ]
  • [ 368443-82-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 14, p. 1673 - 1695
  • 2
  • [ 177609-12-0 ]
  • [ 368443-82-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 14, p. 1673 - 1695
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