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[ CAS No. 7333-08-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7333-08-6
Chemical Structure| 7333-08-6
Chemical Structure| 7333-08-6
Structure of 7333-08-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7333-08-6 ]

CAS No. :7333-08-6 MDL No. :MFCD19105338
Formula : C10H6O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :JMJXLGSQHPIURJ-UHFFFAOYSA-N
M.W :222.28 Pubchem ID :11322015
Synonyms :

Calculated chemistry of [ 7333-08-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.3
TPSA : 90.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.233 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0344 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0975 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 7333-08-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7333-08-6 ]

* 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 [ 7333-08-6 ]
  • Downstream synthetic route of [ 7333-08-6 ]

[ 7333-08-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7333-08-6 ]
  • [ 389-58-2 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 43, p. 11082 - 11093
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