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[ CAS No. 139306-10-8 ] {[proInfo.proName]}

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Chemical Structure| 139306-10-8
Chemical Structure| 139306-10-8
Structure of 139306-10-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139306-10-8 ]

CAS No. :139306-10-8 MDL No. :MFCD06656491
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :GQZXRLWUYONVCP-QMMMGPOBSA-N
M.W : 165.23 Pubchem ID :445892
Synonyms :

Calculated chemistry of [ 139306-10-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.75
TPSA : 23.47 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.959 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.02 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.721 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 139306-10-8 ]

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 [ 139306-10-8 ]

* 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 [ 139306-10-8 ]
  • Downstream synthetic route of [ 139306-10-8 ]

[ 139306-10-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 105601-04-5 ]
  • [ 851086-95-8 ]
  • [ 139306-10-8 ]
Reference: [1] Patent: WO2008/20452, 2008, A1, . Location in patent: Page/Page column 9
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