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[ CAS No. 1215310-75-0 ] {[proInfo.proName]}

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Chemical Structure| 1215310-75-0
Chemical Structure| 1215310-75-0
Structure of 1215310-75-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1215310-75-0 ]

CAS No. :1215310-75-0 MDL No. :MFCD15479075
Formula : C9H7F3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :KKZHDYBLTHETMS-UHFFFAOYSA-N
M.W : 252.21 Pubchem ID :51342018
Synonyms :

Calculated chemistry of [ 1215310-75-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.93
TPSA : 59.59 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.927 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 1.08 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0711 mg/ml ; 0.000282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 1215310-75-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1215310-75-0 ]

* 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 [ 1215310-75-0 ]
  • Downstream synthetic route of [ 1215310-75-0 ]

[ 1215310-75-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20277-69-4 ]
  • [ 90176-80-0 ]
  • [ 1215310-75-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 5, p. 582 - 586
[2] Drugs of the Future, 2018, vol. 43, # 8, p. 565 - 572
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