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[ CAS No. 90390-49-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90390-49-1
Chemical Structure| 90390-49-1
Chemical Structure| 90390-49-1
Structure of 90390-49-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90390-49-1 ]

CAS No. :90390-49-1 MDL No. :MFCD02261734
Formula : C7H4ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :QWBYWPJNPKGEBO-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :2734839
Synonyms :

Calculated chemistry of [ 90390-49-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 17.07 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.468 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.26 mg/ml ; 0.00796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 90390-49-1 ]

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 [ 90390-49-1 ]

* 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 [ 90390-49-1 ]
  • Downstream synthetic route of [ 90390-49-1 ]

[ 90390-49-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 79944-64-2 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 2
  • [ 71022-43-0 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 3
  • [ 79944-62-0 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 4
  • [ 79944-63-1 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 5
  • [ 90390-46-8 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 6
  • [ 90390-48-0 ]
  • [ 90390-49-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
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