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[ CAS No. 216574-71-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 216574-71-9
Chemical Structure| 216574-71-9
Chemical Structure| 216574-71-9
Structure of 216574-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216574-71-9 ]

CAS No. :216574-71-9 MDL No. :MFCD08059073
Formula : C10H15NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :FMRKIVIZYXHGAO-UHFFFAOYSA-N
M.W : 213.30 Pubchem ID :15541821
Synonyms :

Calculated chemistry of [ 216574-71-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.27
TPSA : 80.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.0949 mg/ml ; 0.000445 mol/l
Class : Soluble
Log S (Ali) : -4.74
Solubility : 0.00388 mg/ml ; 0.0000182 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.535 mg/ml ; 0.00251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 216574-71-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 216574-71-9 ]

* 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 [ 216574-71-9 ]
  • Downstream synthetic route of [ 216574-71-9 ]

[ 216574-71-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 216574-71-9 ]
  • [ 439692-55-4 ]
Reference: [1] Patent: EP2835372, 2015, A1,
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[ 216574-71-9 ]

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