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[ CAS No. 80745-10-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80745-10-4
Chemical Structure| 80745-10-4
Structure of 80745-10-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80745-10-4 ]

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Product Citations

Product Details of [ 80745-10-4 ]

CAS No. :80745-10-4 MDL No. :MFCD00057846
Formula : C16H26N4O5S Boiling Point : -
Linear Structure Formula :C6H12N4O2CH3O(CH3)3C6SO2H2 InChI Key :FUSAEZSSVDNYPO-LBPRGKRZSA-N
M.W : 386.47 Pubchem ID :7408178
Synonyms :

Calculated chemistry of [ 80745-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 98.63
TPSA : 162.98 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : -1.23
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : -1.74
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 41.2 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 7.76 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0369 mg/ml ; 0.0000955 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.58

Safety of [ 80745-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80745-10-4 ]

* 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 [ 80745-10-4 ]

[ 80745-10-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 2130-96-3 ]
  • [ 80745-10-4 ]
  • [ 114645-16-8 ]
  • 2
  • [ 28920-43-6 ]
  • [ 80745-10-4 ]
  • [ 98930-01-9 ]
  • 3
  • [ 80745-08-0 ]
  • [ 80745-10-4 ]
  • 4
  • [ 86061-00-9 ]
  • [ 80745-10-4 ]
  • [ 143063-37-0 ]
  • 5
  • [ 80745-10-4 ]
  • (S)-1-(2-tert-Butoxycarbonylamino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • C41H54N6O9S [ No CAS ]
  • 6
  • [ 80745-10-4 ]
  • (S)-1-(2-tert-Butoxycarbonylamino-3-naphthalen-2-yl-propionyl)-pyrrolidine-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • C39H52N6O9S [ No CAS ]
  • 7
  • [ 80745-10-4 ]
  • (S)-1-(2-tert-Butoxycarbonylamino-3-naphthalen-1-yl-propionyl)-pyrrolidine-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • C39H52N6O9S [ No CAS ]
  • 8
  • [ 80745-10-4 ]
  • (S)-1-[2-tert-Butoxycarbonylamino-2-(9H-fluoren-9-yl)-acetyl]-pyrrolidine-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • C41H52N6O9S [ No CAS ]
  • 9
  • [ 80745-10-4 ]
  • (S)-1-((R)-2-Benzyloxycarbonylamino-3-naphthalen-2-yl-propionyl)-pyrrolidine-2-carboxylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • [ 143217-90-7 ]
  • 10
  • [ 80745-10-4 ]
  • [ 143647-12-5 ]
  • [ 143217-83-8 ]
  • 11
  • [ 80745-10-4 ]
  • [ 143647-12-5 ]
  • [ 143217-82-7 ]
  • 12
  • [ 80745-10-4 ]
  • [ 118999-75-0 ]
  • [ 118999-76-1 ]
  • 13
  • [ 80745-09-1 ]
  • [ 80745-10-4 ]
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