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[ CAS No. 42381-05-5 ] {[proInfo.proName]}

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Chemical Structure| 42381-05-5
Chemical Structure| 42381-05-5
Structure of 42381-05-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42381-05-5 ]

CAS No. :42381-05-5 MDL No. :MFCD09264341
Formula : C11H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WQMQRNCPZFUGID-UHFFFAOYSA-N
M.W : 195.26 Pubchem ID :64354
Synonyms :

Calculated chemistry of [ 42381-05-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.17
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : -1.22
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.22
Solubility : 119.0 mg/ml ; 0.608 mol/l
Class : Very soluble
Log S (Ali) : 0.39
Solubility : 474.0 mg/ml ; 2.43 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.73
Solubility : 36.0 mg/ml ; 0.185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.86

Safety of [ 42381-05-5 ]

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 [ 42381-05-5 ]

* 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 [ 42381-05-5 ]
  • Downstream synthetic route of [ 42381-05-5 ]

[ 42381-05-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 50346-47-9 ]
  • [ 42381-05-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 14, p. 4378 - 4387
  • 2
  • [ 700-58-3 ]
  • [ 42381-05-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 14, p. 4378 - 4387
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