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[ CAS No. 139755-82-1 ]

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Chemical Structure| 139755-82-1
Chemical Structure| 139755-82-1
Structure of 139755-82-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139755-82-1 ]

CAS No. :139755-82-1 MDL No. :MFCD00908398
Formula : C21H28N6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :UZTKBZXHEOVDRL-UHFFFAOYSA-N
M.W :460.55 g/mol Pubchem ID :135455980
Synonyms :

Calculated chemistry of [ 139755-82-1 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.48
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 129.65
TPSA : 130.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.276 mg/ml ; 0.000599 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.205 mg/ml ; 0.000445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000312 mg/ml ; 0.000000678 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.83

Safety of [ 139755-82-1 ]

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 [ 139755-82-1 ]

* 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.

  • Downstream synthetic route of [ 139755-82-1 ]

[ 139755-82-1 ] Synthesis Path-Downstream   1~5

  • 1
  • sildenafil citrate [ No CAS ]
  • [ 1357931-55-5 ]
  • [ 139756-21-1 ]
  • [ 139756-03-9 ]
  • Desmethylsildenafil [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide In water at 80℃; for 3h;
  • 2
  • [ 139755-83-2 ]
  • [ 50-00-0 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With Vitamin C; Agrocybe aegerita peroxygenase; dihydrogen peroxide at 20℃; for 0.05h; aq. phosphate buffer; Enzymatic reaction; regioselective reaction;
  • 3
  • [ 642928-07-2 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1675916-87-6 ]
  • [ 1675916-90-1 ]
  • [ 2196257-93-7 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
  • 4
  • [ 479073-79-5 ]
  • [ 466684-88-8 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1094598-75-0 ]
  • [ 1675917-00-6 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
  • 5
  • [ 139755-85-4 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1675916-81-0 ]
  • [ 1675916-97-8 ]
  • [ 1675916-84-3 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
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