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[ CAS No. 171504-98-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 171504-98-6
Chemical Structure| 171504-98-6
Chemical Structure| 171504-98-6
Structure of 171504-98-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171504-98-6 ]

CAS No. :171504-98-6 MDL No. :MFCD16621219
Formula : C16H28N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QKNSGUCCNZBAAJ-UHFFFAOYSA-N
M.W : 344.40 Pubchem ID :22458573
Synonyms :

Calculated chemistry of [ 171504-98-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.81
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.24
TPSA : 85.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.75
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 1.0 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.25 mg/ml ; 0.000725 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.27
Solubility : 18.4 mg/ml ; 0.0535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.66

Safety of [ 171504-98-6 ]

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

Application In Synthesis of [ 171504-98-6 ]

* 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 [ 171504-98-6 ]
  • Downstream synthetic route of [ 171504-98-6 ]

[ 171504-98-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 171504-98-6 ]
  • [ 122323-88-0 ]
Reference: [1] Patent: US2011/82114, 2011, A1,
  • 2
  • [ 171504-98-6 ]
  • [ 181955-79-3 ]
Reference: [1] Patent: US6399629, 2002, B1,
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