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[ CAS No. 75903-58-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 75903-58-1
Chemical Structure| 75903-58-1
Chemical Structure| 75903-58-1
Structure of 75903-58-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 75903-58-1 ]

CAS No. :75903-58-1 MDL No. :MFCD18816592
Formula : C5H7N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :GFQVENVAWVSTNP-UHFFFAOYSA-N
M.W : 173.19 Pubchem ID :12684253
Synonyms :

Calculated chemistry of [ 75903-58-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.64
TPSA : 107.45 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) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.11
Log Po/w (XLOGP3) : -0.6
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -1.5
Log Po/w (SILICOS-IT) : -1.13
Consensus Log Po/w : -0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 23.2 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 11.3 mg/ml ; 0.0653 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 10.2 mg/ml ; 0.0592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 75903-58-1 ]

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 [ 75903-58-1 ]

* 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 [ 75903-58-1 ]
  • Downstream synthetic route of [ 75903-58-1 ]

[ 75903-58-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 75903-56-9 ]
  • [ 75903-58-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 12, p. 1376 - 1380
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