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[ CAS No. 136552-06-2 ] {[proInfo.proName]}

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Chemical Structure| 136552-06-2
Chemical Structure| 136552-06-2
Structure of 136552-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136552-06-2 ]

CAS No. :136552-06-2 MDL No. :MFCD01320843
Formula : C19H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BXRZCDISGRVJCA-KRWDZBQOSA-N
M.W : 323.34 Pubchem ID :2734468
Synonyms :

Calculated chemistry of [ 136552-06-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 91.87
TPSA : 66.84 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0543 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0277 mg/ml ; 0.0000855 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0149 mg/ml ; 0.0000461 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.58

Safety of [ 136552-06-2 ]

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 [ 136552-06-2 ]

* 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 [ 136552-06-2 ]
  • Downstream synthetic route of [ 136552-06-2 ]

[ 136552-06-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 28920-43-6 ]
  • [ 2133-34-8 ]
  • [ 136552-06-2 ]
Reference: [1] Patent: US5064814, 1991, A,
  • 2
  • [ 28920-43-6 ]
  • [ 497-19-8 ]
  • [ 2133-34-8 ]
  • [ 136552-06-2 ]
Reference: [1] Patent: US5053392, 1991, A,
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