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[ CAS No. 78584-08-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 78584-08-4
Chemical Structure| 78584-08-4
Chemical Structure| 78584-08-4
Structure of 78584-08-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78584-08-4 ]

CAS No. :78584-08-4 MDL No. :MFCD04971844
Formula : C9H10N2S Boiling Point : -
Linear Structure Formula :- InChI Key :FHUBACQXVCSGNR-UHFFFAOYSA-N
M.W : 178.25 Pubchem ID :2049894
Synonyms :

Calculated chemistry of [ 78584-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.96
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.103 mg/ml ; 0.000577 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0266 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0738 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 78584-08-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 78584-08-4 ]

* 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 [ 78584-08-4 ]
  • Downstream synthetic route of [ 78584-08-4 ]

[ 78584-08-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 95-78-3 ]
  • [ 1147550-11-5 ]
  • [ 78584-08-4 ]
Reference: [1] Archiv der Pharmazie, 2016, p. 651 - 661
  • 2
  • [ 16738-19-5 ]
  • [ 78584-08-4 ]
Reference: [1] Patent: DE831249, 1949, ,
[2] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 11, p. 2888 - 2895
[3] Patent: DE831249, 1951, ,
[4] DRP/DRBP Org.Chem.,
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