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[ CAS No. 682342-65-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 682342-65-0
Chemical Structure| 682342-65-0
Chemical Structure| 682342-65-0
Structure of 682342-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 682342-65-0 ]

CAS No. :682342-65-0 MDL No. :MFCD11847617
Formula : C4H2F3IN2S Boiling Point : -
Linear Structure Formula :- InChI Key :OUIRKYPQKWDIHQ-UHFFFAOYSA-N
M.W :294.04 Pubchem ID :22717671
Synonyms :

Calculated chemistry of [ 682342-65-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.24
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.139 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.164 mg/ml ; 0.000556 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.506 mg/ml ; 0.00172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.49

Safety of [ 682342-65-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 682342-65-0 ]

* 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 [ 682342-65-0 ]
  • Downstream synthetic route of [ 682342-65-0 ]

[ 682342-65-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 349-49-5 ]
  • [ 682342-65-0 ]
Reference: [1] Patent: US2004/82629, 2004, A1, . Location in patent: Page 4
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