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[ CAS No. 367500-93-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 367500-93-4
Chemical Structure| 367500-93-4
Chemical Structure| 367500-93-4
Structure of 367500-93-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 367500-93-4 ]

CAS No. :367500-93-4 MDL No. :MFCD06659035
Formula : C10H9FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YJKYSWGAJNXRJX-UHFFFAOYSA-N
M.W :208.19 Pubchem ID :40148106
Synonyms :

Calculated chemistry of [ 367500-93-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.24
TPSA : 43.6 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.261 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.219 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.293 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 367500-93-4 ]

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 [ 367500-93-4 ]

* 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 [ 367500-93-4 ]

[ 367500-93-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 70-23-5 ]
  • [ 21717-96-4 ]
  • [ 367500-93-4 ]
Reference: [1] Patent: US2002/77337, 2002, A1,
[2] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 359 - 362
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