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[ CAS No. 120973-72-0 ] {[proInfo.proName]}

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Chemical Structure| 120973-72-0
Chemical Structure| 120973-72-0
Structure of 120973-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 120973-72-0 ]

CAS No. :120973-72-0 MDL No. :MFCD01313785
Formula : C16H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CLAPHTYIBWGUCN-UHFFFAOYSA-N
M.W : 250.25 Pubchem ID :2794865
Synonyms :

Calculated chemistry of [ 120973-72-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.48
TPSA : 47.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0276 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -4.13
Solubility : 0.0184 mg/ml ; 0.0000734 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000492 mg/ml ; 0.00000197 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.65

Safety of [ 120973-72-0 ]

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 [ 120973-72-0 ]

* 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 [ 120973-72-0 ]
  • Downstream synthetic route of [ 120973-72-0 ]

[ 120973-72-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 194471-26-6 ]
  • [ 120973-72-0 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 7, p. 1363 - 1384
  • 2
  • [ 3328-70-9 ]
  • [ 70-11-1 ]
  • [ 120973-72-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 18, p. 4405 - 4418
[2] Tetrahedron Letters, 1996, vol. 37, # 52, p. 9267 - 9270
[3] Tetrahedron Letters, 1996, vol. 37, # 52, p. 9267 - 9270
[4] Heterocycles, 1997, vol. 45, # 7, p. 1363 - 1384
[5] Patent: EP299620, 1989, A1,
  • 3
  • [ 101277-97-8 ]
  • [ 120973-72-0 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 7, p. 1363 - 1384
  • 4
  • [ 613-84-3 ]
  • [ 120973-72-0 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 7, p. 1363 - 1384
  • 5
  • [ 194471-24-4 ]
  • [ 120973-72-0 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 7, p. 1363 - 1384
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