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[ CAS No. 200000-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 200000-59-5
Chemical Structure| 200000-59-5
Structure of 200000-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 200000-59-5 ]

CAS No. :200000-59-5 MDL No. :MFCD13183777
Formula : C27H26F7NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :SQSDKFVTNMLFGV-YNXGUESPSA-N
M.W : 609.55 Pubchem ID :11592498
Synonyms :

Calculated chemistry of [ 200000-59-5 ]

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 13.0
Num. H-bond donors : 2.0
Molar Refractivity : 137.93
TPSA : 93.24 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 9.65
Log Po/w (MLOGP) : 4.98
Log Po/w (SILICOS-IT) : 5.83
Consensus Log Po/w : 5.45

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.68
Solubility : 0.00127 mg/ml ; 0.00000209 mol/l
Class : Moderately soluble
Log S (Ali) : -5.13
Solubility : 0.00451 mg/ml ; 0.0000074 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.47
Solubility : 0.0000207 mg/ml ; 0.0000000339 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.95

Safety of [ 200000-59-5 ]

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 [ 200000-59-5 ]

* 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 [ 200000-59-5 ]

[ 200000-59-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 252742-72-6 ]
  • 2-(R)-(1-(R)-(3,5-bis(trifluoromethyl)-phenyl)ethoxy)-3-(S)-(4-fluorophenyl)morpholine p-toluenesulfonate [ No CAS ]
  • [ 170729-80-3 ]
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