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[ CAS No. 322407-34-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 322407-34-1
Chemical Structure| 322407-34-1
Chemical Structure| 322407-34-1
Structure of 322407-34-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 322407-34-1 ]

CAS No. :322407-34-1 MDL No. :MFCD10566419
Formula : C13H19NO Boiling Point : -
Linear Structure Formula :- InChI Key :NJNCYFUGUYIMEQ-STQMWFEESA-N
M.W : 205.30 Pubchem ID :7038923
Synonyms :

Calculated chemistry of [ 322407-34-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.1
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.757 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.18 mg/ml ; 0.00573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0664 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 322407-34-1 ]

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 [ 322407-34-1 ]

* 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 [ 322407-34-1 ]
  • Downstream synthetic route of [ 322407-34-1 ]

[ 322407-34-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 322407-34-1 ]
  • [ 121282-70-0 ]
Reference: [1] Patent: WO2014/152768, 2014, A1,
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