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[ CAS No. 136790-76-6 ] {[proInfo.proName]}

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Chemical Structure| 136790-76-6
Chemical Structure| 136790-76-6
Structure of 136790-76-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136790-76-6 ]

CAS No. :136790-76-6 MDL No. :MFCD20268389
Formula : C20H32F2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 390.46 Pubchem ID :-
Synonyms :
SPI-0211;RU-0211

Calculated chemistry of [ 136790-76-6 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 14
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 99.61
TPSA : 91.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 4.99
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 3.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0876 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -5.28
Solubility : 0.00203 mg/ml ; 0.00000519 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.01 mg/ml ; 0.0000257 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.18

Safety of [ 136790-76-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 136790-76-6 ]

* 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 [ 136790-76-6 ]
  • Downstream synthetic route of [ 136790-76-6 ]

[ 136790-76-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1236109-40-2 ]
  • [ 136790-76-6 ]
YieldReaction ConditionsOperation in experiment
70% With hydrogen In ethyl acetate for 10 h; To a solution of(Z)-7-[(1 R,2R,3R)-2-((E)-4,4-difluoro-3-oxo-1 -octenyl)-3-(phenylmethoxy)-5-ox ocyclopentyl]-5-heptenoic acid (10, R1 is phenyl, R2 and R3 are H, R6 is H, and the S/D bond between the carbon at position 9b 1 and the carbon at position 9b2 is a double bond, 50 mg) in ethyl acetate (5 ml_), was added 10percent palladium on carbon (5 mg) and the suspension was hydrogenated at atmospheric pressure for 10 hours. After the completion of the reaction, the mixture was filtered through Celite.(R). and the crude material was re-crystallized using ethyl acetate/heptanes to yield Lubiprostone as a crystalline material in 70percent yield.HRMS (ESI+) [M + NH4]+ Formula: C20H36F2NO5: cal m/z: 408.25561 amu, found: 408.25626 amu
Reference: [1] Patent: WO2010/83597, 2010, A1, . Location in patent: Page/Page column 54-55
  • 2
  • [ 1236109-29-7 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1, . Location in patent: Page/Page column 13-14
  • 3
  • [ 163074-98-4 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 4
  • [ 32233-40-2 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 5
  • [ 1236109-24-2 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 6
  • [ 1236109-25-3 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 7
  • [ 81190-06-9 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 8
  • [ 1236109-27-5 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
  • 9
  • [ 1236109-28-6 ]
  • [ 136790-76-6 ]
Reference: [1] Patent: WO2011/91513, 2011, A1,
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