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[ CAS No. 100564-78-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100564-78-1
Chemical Structure| 100564-78-1
Structure of 100564-78-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100564-78-1 ]

CAS No. :100564-78-1 MDL No. :MFCD00076904
Formula : C15H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MCODLPJUFHPVQP-LBPRGKRZSA-N
M.W : 279.33 Pubchem ID :7018726
Synonyms :

Calculated chemistry of [ 100564-78-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.15
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.236 mg/ml ; 0.000843 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0213 mg/ml ; 0.0000763 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0738 mg/ml ; 0.000264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 100564-78-1 ]

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 [ 100564-78-1 ]

* 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 [ 100564-78-1 ]
  • Downstream synthetic route of [ 100564-78-1 ]

[ 100564-78-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 75553-23-0 ]
  • [ 91-00-9 ]
  • [ 100564-78-1 ]
  • [ 82732-07-8 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 48, p. 7781 - 7784
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