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[ CAS No. 365996-87-8 ] {[proInfo.proName]}

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Chemical Structure| 365996-87-8
Chemical Structure| 365996-87-8
Structure of 365996-87-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 365996-87-8 ]

CAS No. :365996-87-8 MDL No. :MFCD09839781
Formula : C12H17N3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :OWHKZXFLURWFDL-UHFFFAOYSA-N
M.W : 299.35 Pubchem ID :18442821
Synonyms :

Calculated chemistry of [ 365996-87-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.5
TPSA : 97.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 6.0 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 6.28 mg/ml ; 0.021 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.542 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 365996-87-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 365996-87-8 ]

* 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 [ 365996-87-8 ]

[ 365996-87-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 365996-86-7 ]
  • [ 365996-87-8 ]
Reference: [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 91
[2] Patent: EP1270557, 2003, A1,
[3] Patent: EP1405852, 2004, A1, . Location in patent: Page 83
[4] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 9
[5] Patent: WO2006/127530, 2006, A2, . Location in patent: Page/Page column 42
  • 2
  • [ 905274-02-4 ]
  • [ 365996-87-8 ]
Reference: [1] Patent: WO2006/127530, 2006, A2,
  • 3
  • [ 101385-93-7 ]
  • [ 365996-87-8 ]
Reference: [1] Patent: WO2006/127530, 2006, A2,
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