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[ CAS No. 28485-17-8 ] {[proInfo.proName]}

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Chemical Structure| 28485-17-8
Chemical Structure| 28485-17-8
Structure of 28485-17-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28485-17-8 ]

CAS No. :28485-17-8 MDL No. :MFCD00057337
Formula : C7H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MKNYHTGOVKPZMU-UHFFFAOYSA-N
M.W : 184.15 Pubchem ID :101411
Synonyms :
Chemical Name :5-Carbethoxyuracil

Calculated chemistry of [ 28485-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.97
TPSA : 92.28 ?2

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : -0.35
Log Po/w (MLOGP) : -0.77
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 8.55 mg/ml ; 0.0464 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 2.71 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.47
Solubility : 6.28 mg/ml ; 0.0341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 28485-17-8 ]

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 [ 28485-17-8 ]

* 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 [ 28485-17-8 ]
  • Downstream synthetic route of [ 28485-17-8 ]

[ 28485-17-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 28485-17-8 ]
  • [ 71406-78-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
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