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[ CAS No. 18853-40-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18853-40-2
Chemical Structure| 18853-40-2
Chemical Structure| 18853-40-2
Structure of 18853-40-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 18853-40-2 ]

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Product Details of [ 18853-40-2 ]

CAS No. :18853-40-2 MDL No. :MFCD22987914
Formula : C6H2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :MYINLNBRJVGINA-UHFFFAOYSA-N
M.W : 134.16 Pubchem ID :140436
Synonyms :

Calculated chemistry of [ 18853-40-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.75
TPSA : 75.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 0.928 mg/ml ; 0.00692 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.162 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.1 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 18853-40-2 ]

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 [ 18853-40-2 ]

* 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 [ 18853-40-2 ]
  • Downstream synthetic route of [ 18853-40-2 ]

[ 18853-40-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3141-27-3 ]
  • [ 557-21-1 ]
  • [ 18853-40-2 ]
  • [ 2160-62-5 ]
Reference: [1] Synthesis, 2004, # 1, p. 23 - 25
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