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[ CAS No. 20383-28-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20383-28-2
Chemical Structure| 20383-28-2
Chemical Structure| 20383-28-2
Structure of 20383-28-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20383-28-2 ]

CAS No. :20383-28-2 MDL No. :MFCD00026370
Formula : C13H19NO Boiling Point : -
Linear Structure Formula :- InChI Key :UYXMMJPYFKRKKM-UHFFFAOYSA-N
M.W : 205.30 Pubchem ID :88516
Synonyms :

Calculated chemistry of [ 20383-28-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.57
TPSA : 20.31 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.391 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.55 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0951 mg/ml ; 0.000463 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 20383-28-2 ]

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 [ 20383-28-2 ]

* 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 [ 20383-28-2 ]
  • Downstream synthetic route of [ 20383-28-2 ]

[ 20383-28-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20383-28-2 ]
  • [ 54884-55-8 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1687 - 1700
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