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[ CAS No. 30762-06-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30762-06-2
Chemical Structure| 30762-06-2
Chemical Structure| 30762-06-2
Structure of 30762-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30762-06-2 ]

CAS No. :30762-06-2 MDL No. :MFCD06662497
Formula : C15H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FRQLEOHJRISXFC-UHFFFAOYSA-N
M.W : 242.27 Pubchem ID :283540
Synonyms :

Calculated chemistry of [ 30762-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.19
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0562 mg/ml ; 0.000232 mol/l
Class : Soluble
Log S (Ali) : -4.04
Solubility : 0.0223 mg/ml ; 0.0000921 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00347 mg/ml ; 0.0000143 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 30762-06-2 ]

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 [ 30762-06-2 ]

* 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 [ 30762-06-2 ]
  • Downstream synthetic route of [ 30762-06-2 ]

[ 30762-06-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 361456-52-2 ]
  • [ 30762-06-2 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 11, p. 4672 - 4679
[2] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 2
  • [ 99-76-3 ]
  • [ 30762-06-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
[2] New Journal of Chemistry, 2017, vol. 41, # 11, p. 4672 - 4679
  • 3
  • [ 622-24-2 ]
  • [ 30762-06-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 4
  • [ 103-63-9 ]
  • [ 30762-06-2 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 11, p. 4672 - 4679
  • 5
  • [ 1589-82-8 ]
  • [ 30762-06-2 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 11, p. 4672 - 4679
  • 6
  • [ 103-63-9 ]
  • [ 99-76-3 ]
  • [ 30762-06-2 ]
Reference: [1] Patent: US2404691, 1944, ,
[2] Patent: US2415235, 1944, ,
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