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[ CAS No. 4939-28-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4939-28-0
Chemical Structure| 4939-28-0
Chemical Structure| 4939-28-0
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Product Details of [ 4939-28-0 ]

CAS No. :4939-28-0 MDL No. :MFCD07371472
Formula : C11H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :MNDWQNXETQDJMZ-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :10149033
Synonyms :

Calculated chemistry of [ 4939-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.84
TPSA : 33.12 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.563 mg/ml ; 0.00325 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.69 mg/ml ; 0.00975 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0212 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 4939-28-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4939-28-0 ]

* 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 [ 4939-28-0 ]
  • Downstream synthetic route of [ 4939-28-0 ]

[ 4939-28-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4939-28-0 ]
  • [ 288399-19-9 ]
Reference: [1] Patent: WO2004/24715, 2004, A1, . Location in patent: Page 69
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