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[ CAS No. 3056-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3056-17-5
Chemical Structure| 3056-17-5
Structure of 3056-17-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3056-17-5 ]

CAS No. :3056-17-5 MDL No. :MFCD00132921
Formula : C10H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XNKLLVCARDGLGL-JGVFFNPUSA-N
M.W :224.21 Pubchem ID :18283
Synonyms :
d4T;BMY 27857;Zerit;Stavudinum;NSC 163661

Calculated chemistry of [ 3056-17-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.44
TPSA : 84.32 Ų

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) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : -0.81
Log Po/w (WLOGP) : -1.03
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 30.6 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 74.0 mg/ml ; 0.33 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 36.6 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.62

Safety of [ 3056-17-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P202-P201-P280-P308+P313 UN#:N/A
Hazard Statements:H373-H341 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3056-17-5 ]

* 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 [ 3056-17-5 ]
  • Downstream synthetic route of [ 3056-17-5 ]

[ 3056-17-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98-88-4 ]
  • [ 3056-17-5 ]
  • [ 122567-97-9 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1994, vol. 83, # 3, p. 339 - 343
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 258 - 263
[3] The Journal of organic chemistry, 2002, vol. 67, # 11, p. 3541 - 3547
  • 2
  • [ 93-97-0 ]
  • [ 3056-17-5 ]
  • [ 122567-97-9 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1993, vol. 82, # 12, p. 1232 - 1236
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