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[ CAS No. 897-78-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 897-78-9
Chemical Structure| 897-78-9
Structure of 897-78-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 897-78-9 ]

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Product Citations

Product Details of [ 897-78-9 ]

CAS No. :897-78-9 MDL No. :MFCD00019516
Formula : C20H18O Boiling Point : -
Linear Structure Formula :(C6H5CH)2C6H6O InChI Key :-
M.W : 274.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 897-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.15
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 88.27
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 5.06
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 4.16
Log Po/w (SILICOS-IT) : 5.43
Consensus Log Po/w : 4.51

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00262 mg/ml ; 0.00000956 mol/l
Class : Moderately soluble
Log S (Ali) : -5.16
Solubility : 0.0019 mg/ml ; 0.00000691 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.53
Solubility : 0.0000812 mg/ml ; 0.000000296 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 897-78-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 897-78-9 ]

* 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 [ 897-78-9 ]

[ 897-78-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 54030-56-7 ]
  • [ 897-78-9 ]
  • [ 1293997-51-9 ]
  • 2
  • [ 54030-56-7 ]
  • [ 897-78-9 ]
  • (9E)-9-(benzylidene)-3-methyl-2-(methylthio)-5-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one [ No CAS ]
  • 3
  • [ 54030-56-7 ]
  • [ 897-78-9 ]
  • [ 1293997-51-9 ]
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Technical Information

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