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[ CAS No. 1394941-05-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1394941-05-9
Chemical Structure| 1394941-05-9
Chemical Structure| 1394941-05-9
Structure of 1394941-05-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1394941-05-9 ]

CAS No. :1394941-05-9 MDL No. :MFCD22689931
Formula : C9H12N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :GFAFBQYAAXYHDJ-UHFFFAOYSA-N
M.W : 244.27 Pubchem ID :71467222
Synonyms :

Calculated chemistry of [ 1394941-05-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.79
TPSA : 105.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.617 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0154 mg/ml ; 0.000063 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.18 mg/ml ; 0.00484 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 1394941-05-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1394941-05-9 ]

* 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 [ 1394941-05-9 ]
  • Downstream synthetic route of [ 1394941-05-9 ]

[ 1394941-05-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1394941-05-9 ]
  • [ 13479-88-4 ]
Reference: [1] Heterocycles, 2012, vol. 85, # 7, p. 1721 - 1726
[2] Patent: WO2018/137036, 2018, A1,
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