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[ CAS No. 69004-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69004-03-1
Chemical Structure| 69004-03-1
Structure of 69004-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69004-03-1 ]

CAS No. :69004-03-1 MDL No. :MFCD00867201
Formula : C18H14F3N3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :OCINXEZVIIVXFU-UHFFFAOYSA-N
M.W : 425.38 Pubchem ID :68591
Synonyms :
BAY-i 9142;BAY-Vi-9142;Baycox

Calculated chemistry of [ 69004-03-1 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.58
TPSA : 111.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.14
Log Po/w (XLOGP3) : 4.37
Log Po/w (WLOGP) : 4.2
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.36
Solubility : 0.00186 mg/ml ; 0.00000437 mol/l
Class : Moderately soluble
Log S (Ali) : -6.43
Solubility : 0.00016 mg/ml ; 0.000000376 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000679 mg/ml ; 0.0000016 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.64

Safety of [ 69004-03-1 ]

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 [ 69004-03-1 ]

* 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.

  • Upstream synthesis route of [ 69004-03-1 ]
  • Downstream synthetic route of [ 69004-03-1 ]

[ 69004-03-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 106310-17-2 ]
  • [ 105-58-8 ]
  • [ 69004-03-1 ]
Reference: [1] Patent: US4874860, 1989, A,
[2] Patent: US4898979, 1990, A,
  • 2
  • [ 106310-18-3 ]
  • [ 105-58-8 ]
  • [ 69004-03-1 ]
Reference: [1] Patent: US4874860, 1989, A,
[2] Patent: US4898979, 1990, A,
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