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[ CAS No. 59969-65-2 ] {[proInfo.proName]}

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Chemical Structure| 59969-65-2
Chemical Structure| 59969-65-2
Structure of 59969-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59969-65-2 ]

CAS No. :59969-65-2 MDL No. :MFCD23701663
Formula : C18H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :JXJYTERRLRAUSF-CVEARBPZSA-N
M.W : 329.35 Pubchem ID :11067450
Synonyms :

Calculated chemistry of [ 59969-65-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 87.34
TPSA : 95.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.219 mg/ml ; 0.000666 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0283 mg/ml ; 0.0000861 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0153 mg/ml ; 0.0000463 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 59969-65-2 ]

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 [ 59969-65-2 ]

* 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 [ 59969-65-2 ]
  • Downstream synthetic route of [ 59969-65-2 ]

[ 59969-65-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59969-65-2 ]
  • [ 65391-42-6 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 1999, vol. 63, # 7, p. 1304 - 1307
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