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[ CAS No. 957204-30-7 ] {[proInfo.proName]}

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Chemical Structure| 957204-30-7
Chemical Structure| 957204-30-7
Structure of 957204-30-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957204-30-7 ]

CAS No. :957204-30-7 MDL No. :MFCD11045243
Formula : C13H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SXNCTPYZLPTVSQ-UHFFFAOYSA-N
M.W : 235.28 Pubchem ID :53415345
Synonyms :

Calculated chemistry of [ 957204-30-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.4
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.338 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.217 mg/ml ; 0.000923 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.57 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 957204-30-7 ]

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 [ 957204-30-7 ]

* 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 [ 957204-30-7 ]
  • Downstream synthetic route of [ 957204-30-7 ]

[ 957204-30-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 933474-39-6 ]
  • [ 957204-30-7 ]
Reference: [1] Patent: EP2017263, 2009, A1, . Location in patent: Page/Page column 69
[2] Journal of the American Chemical Society, 2010, vol. 132, # 50, p. 17933 - 17944
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