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[ CAS No. 79678-37-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79678-37-8
Chemical Structure| 79678-37-8
Chemical Structure| 79678-37-8
Structure of 79678-37-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79678-37-8 ]

CAS No. :79678-37-8 MDL No. :MFCD06203659
Formula : C15H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VQEGUSMZKSIFJC-UHFFFAOYSA-N
M.W : 242.27 Pubchem ID :13368031
Synonyms :

Calculated chemistry of [ 79678-37-8 ]      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 : 0.0
Molar Refractivity : 68.7
TPSA : 35.53 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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0688 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0531 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00175 mg/ml ; 0.00000721 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 79678-37-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 79678-37-8 ]

* 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 [ 79678-37-8 ]
  • Downstream synthetic route of [ 79678-37-8 ]

[ 79678-37-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79678-37-8 ]
  • [ 1700-37-4 ]
Reference: [1] Archiv der Pharmazie, 2007, vol. 340, # 5, p. 244 - 250
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