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[ CAS No. 35813-68-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 35813-68-4
Chemical Structure| 35813-68-4
Chemical Structure| 35813-68-4
Structure of 35813-68-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35813-68-4 ]

CAS No. :35813-68-4 MDL No. :MFCD28405057
Formula : C13H10OS Boiling Point : -
Linear Structure Formula :- InChI Key :HPYSRPMROPQUEF-UHFFFAOYSA-N
M.W : 214.28 Pubchem ID :13128311
Synonyms :

Calculated chemistry of [ 35813-68-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.46
TPSA : 48.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 4.54
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0304 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0198 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.003 mg/ml ; 0.000014 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 35813-68-4 ]

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 [ 35813-68-4 ]

* 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.

  • Upstream synthesis route of [ 35813-68-4 ]
  • Downstream synthetic route of [ 35813-68-4 ]

[ 35813-68-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 51925-17-8 ]
  • [ 35813-68-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 1143 - 1148
[2] Journal of Organic Chemistry, 2007, vol. 72, # 5, p. 1729 - 1736
  • 2
  • [ 51925-18-9 ]
  • [ 35813-68-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 1215 - 1219
  • 3
  • [ 19397-74-1 ]
  • [ 35813-68-4 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 5, p. 1729 - 1736
  • 4
  • [ 3262-03-1 ]
  • [ 35813-68-4 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 5, p. 1729 - 1736
  • 5
  • [ 35813-68-4 ]
  • [ 931114-41-9 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 5, p. 1729 - 1736
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