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[ CAS No. 17692-37-4 ] {[proInfo.proName]}

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Chemical Structure| 17692-37-4
Chemical Structure| 17692-37-4
Structure of 17692-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17692-37-4 ]

CAS No. :17692-37-4 MDL No. :MFCD00865434
Formula : C18H20N2O Boiling Point : -
Linear Structure Formula :- InChI Key :TVPFRFLDGAWGAM-UHFFFAOYSA-N
M.W : 280.36 Pubchem ID :28692
Synonyms :

Calculated chemistry of [ 17692-37-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.28
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.1
TPSA : 25.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.09
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0531 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.163 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000465 mg/ml ; 0.00000166 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 17692-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17692-37-4 ]

* 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.

  • Downstream synthetic route of [ 17692-37-4 ]
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