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[ CAS No. 56734-10-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56734-10-2
Chemical Structure| 56734-10-2
Structure of 56734-10-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56734-10-2 ]

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Product Details of [ 56734-10-2 ]

CAS No. :56734-10-2 MDL No. :MFCD00234990
Formula : C11H10N2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :LHQHZLLOGPDNGV-UHFFFAOYSA-N
M.W : 202.28 Pubchem ID :817578
Synonyms :

Calculated chemistry of [ 56734-10-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.19
TPSA : 51.08 ?2

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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.101 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0741 mg/ml ; 0.000366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.0043 mg/ml ; 0.0000213 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 56734-10-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56734-10-2 ]

* 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.

  • Downstream synthetic route of [ 56734-10-2 ]

[ 56734-10-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 91063-60-4 ]
  • [ 56734-10-2 ]
  • 2
  • [ 49844-90-8 ]
  • [ 960-16-7 ]
  • [ 56734-10-2 ]
  • 3
  • [ 591-50-4 ]
  • [ 123061-49-4 ]
  • [ 56734-10-2 ]
  • 5
  • [ 149771-15-3 ]
  • [ 56734-10-2 ]
  • 8
  • [ 49844-90-8 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 56734-10-2 ]
  • 9
  • [ 823-09-6 ]
  • [ 591-51-5 ]
  • [ 56734-10-2 ]
  • 10
  • [ 56734-10-2 ]
  • [ 591-51-5 ]
  • [ 59807-21-5 ]
  • 11
  • [ 56734-10-2 ]
  • [ 13190-50-6 ]
  • dimethyl-[4-(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)-phenyl]-amine [ No CAS ]
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