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[ CAS No. 159803-52-8 ] {[proInfo.proName]}

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Chemical Structure| 159803-52-8
Chemical Structure| 159803-52-8
Structure of 159803-52-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 159803-52-8 ]

CAS No. :159803-52-8 MDL No. :MFCD01632142
Formula : C17H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSSIOELMUJKEML-UHFFFAOYSA-N
M.W : 252.31 Pubchem ID :2734220
Synonyms :

Calculated chemistry of [ 159803-52-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.4
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0372 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0432 mg/ml ; 0.000171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.85
Solubility : 0.00036 mg/ml ; 0.00000143 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 159803-52-8 ]

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

Application In Synthesis of [ 159803-52-8 ]

* 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 [ 159803-52-8 ]
  • Downstream synthetic route of [ 159803-52-8 ]

[ 159803-52-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 27973-36-0 ]
  • [ 159803-52-8 ]
Reference: [1] Organic Preparations and Procedures International, 1994, vol. 26, # 4, p. 476 - 478
  • 2
  • [ 86-73-7 ]
  • [ 159803-52-8 ]
Reference: [1] Chemische Berichte, 1917, vol. 50, p. 258
  • 3
  • [ 15250-56-3 ]
  • [ 159803-52-8 ]
Reference: [1] Chemische Berichte, 1917, vol. 50, p. 258
  • 4
  • [ 64-17-5 ]
  • [ 6284-80-6 ]
  • [ 159803-52-8 ]
Reference: [1] Chemische Berichte, 1917, vol. 50, p. 258
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