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[ CAS No. 179162-64-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 179162-64-2
Chemical Structure| 179162-64-2
Chemical Structure| 179162-64-2
Structure of 179162-64-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 179162-64-2 ]

CAS No. :179162-64-2 MDL No. :MFCD17014817
Formula : C22H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JLCLOAYOQLRDSK-UHFFFAOYSA-N
M.W : 365.42 Pubchem ID :10737571
Synonyms :

Calculated chemistry of [ 179162-64-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.27
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.37
TPSA : 61.56 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 : Yes
Log Kp (skin permeation) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.4
Log Po/w (XLOGP3) : 5.31
Log Po/w (WLOGP) : 5.36
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 5.44
Consensus Log Po/w : 4.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00174 mg/ml ; 0.00000476 mol/l
Class : Moderately soluble
Log S (Ali) : -6.35
Solubility : 0.000162 mg/ml ; 0.000000442 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.04
Solubility : 0.00000329 mg/ml ; 0.000000009 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.35

Safety of [ 179162-64-2 ]

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 [ 179162-64-2 ]

* 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 [ 179162-64-2 ]
  • Downstream synthetic route of [ 179162-64-2 ]

[ 179162-64-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 179162-64-2 ]
  • [ 179162-55-1 ]
Reference: [1] Journal of Antibiotics, 1999, vol. 52, # 7, p. 674 - 676
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3253 - 3256
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 9, p. 2886 - 2890
[4] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
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