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[ CAS No. 7372-88-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7372-88-5
Chemical Structure| 7372-88-5
Chemical Structure| 7372-88-5
Structure of 7372-88-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7372-88-5 ]

CAS No. :7372-88-5 MDL No. :MFCD00216258
Formula : C13H10S Boiling Point : -
Linear Structure Formula :- InChI Key :NICUQYHIOMMFGV-UHFFFAOYSA-N
M.W : 198.28 Pubchem ID :30364
Synonyms :

Calculated chemistry of [ 7372-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.08
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.3
TPSA : 28.24 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) : -4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 4.74
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 4.17
Log Po/w (SILICOS-IT) : 5.2
Consensus Log Po/w : 4.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00359 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (Ali) : -5.06
Solubility : 0.00172 mg/ml ; 0.00000865 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.000773 mg/ml ; 0.0000039 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.76

Safety of [ 7372-88-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P403-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7372-88-5 ]

* 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 [ 7372-88-5 ]
  • Downstream synthetic route of [ 7372-88-5 ]

[ 7372-88-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7372-88-5 ]
  • [ 77-78-1 ]
  • [ 89816-99-9 ]
  • [ 1207-12-1 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 79, # 1,4, p. 113 - 122
  • 2
  • [ 7372-88-5 ]
  • [ 17755-10-1 ]
  • [ 214268-26-5 ]
Reference: [1] Patent: WO2011/56941, 2011, A1,
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