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[ CAS No. 160072-56-0 ] {[proInfo.proName]}

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Chemical Structure| 160072-56-0
Chemical Structure| 160072-56-0
Structure of 160072-56-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 160072-56-0 ]

CAS No. :160072-56-0 MDL No. :MFCD09832723
Formula : C18H20N6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :QUOBUFFJHIDCPX-UHFFFAOYSA-N
M.W : 416.45 Pubchem ID :45782685
Synonyms :

Calculated chemistry of [ 160072-56-0 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 6.0
Molar Refractivity : 111.08
TPSA : 192.38 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.18
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0804 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -5.01
Solubility : 0.00404 mg/ml ; 0.00000971 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.173 mg/ml ; 0.000416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 160072-56-0 ]

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 [ 160072-56-0 ]

* 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.

  • Downstream synthetic route of [ 160072-56-0 ]

[ 160072-56-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 160041-64-5 ]
  • [ 160072-56-0 ]
YieldReaction ConditionsOperation in experiment
68% With sulfuric acid In methanol; water for 24h; Heating;
  • 2
  • [ 532-27-4 ]
  • [ 160072-56-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 40 percent / dimethylformamide / 96 h / Ambient temperature 2: 68 percent / conc. H2SO4 / methanol; H2O / 24 h / Heating
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