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[ CAS No. 33436-90-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 33436-90-7
Chemical Structure| 33436-90-7
Chemical Structure| 33436-90-7
Structure of 33436-90-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33436-90-7 ]

CAS No. :33436-90-7 MDL No. :MFCD20661932
Formula : C7H9N5S Boiling Point : -
Linear Structure Formula :- InChI Key :OYUJKXQJBKRXFI-UHFFFAOYSA-N
M.W : 195.25 Pubchem ID :3989519
Synonyms :

Calculated chemistry of [ 33436-90-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.62
TPSA : 105.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.77 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.325 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.377 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 33436-90-7 ]

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 [ 33436-90-7 ]

* 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.

  • Downstream synthetic route of [ 33436-90-7 ]

[ 33436-90-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 108-24-7 ]
  • [ 33436-90-7 ]
  • [ 72277-82-8 ]
  • [ 72277-79-3 ]
  • 2
  • [ 999-97-3 ]
  • [ 33436-90-7 ]
  • (2-Ethylsulfanyl-9-trimethylsilanyl-9H-purin-6-yl)-trimethylsilanyl-amine [ No CAS ]
  • 3
  • [ 14215-97-5 ]
  • [ 33436-90-7 ]
  • [ 173987-25-2 ]
  • 5
  • [ 33436-90-7 ]
  • [ 31528-52-6 ]
  • 6
  • [ 33436-90-7 ]
  • [ 24723-77-1 ]
  • 7
  • [ 33436-90-7 ]
  • [ 173987-26-3 ]
  • 8
  • [ 33436-90-7 ]
  • [ 173987-27-4 ]
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