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[ CAS No. 102016-58-0 ] {[proInfo.proName]}

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Chemical Structure| 102016-58-0
Chemical Structure| 102016-58-0
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Product Details of [ 102016-58-0 ]

CAS No. :102016-58-0 MDL No. :MFCD00266583
Formula : C10H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AHBHKZCSIUIANZ-QPJJXVBHSA-N
M.W : 194.25 Pubchem ID :735858
Synonyms :

Calculated chemistry of [ 102016-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.83
TPSA : 62.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.429 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.101 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.844 mg/ml ; 0.00435 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 102016-58-0 ]

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 [ 102016-58-0 ]

* 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 [ 102016-58-0 ]

[ 102016-58-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141-82-2 ]
  • [ 3446-89-7 ]
  • [ 102016-58-0 ]
Reference: [1] Chemistry - A European Journal, 2004, vol. 10, # 21, p. 5345 - 5353
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