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[ CAS No. 410086-27-0 ] {[proInfo.proName]}

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Chemical Structure| 410086-27-0
Chemical Structure| 410086-27-0
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Product Details of [ 410086-27-0 ]

CAS No. :410086-27-0 MDL No. :MFCD11847593
Formula : C9H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :FUOKJYPVIFOPQF-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :22250122
Synonyms :

Calculated chemistry of [ 410086-27-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.53
TPSA : 32.86 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.697 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.07 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0217 mg/ml ; 0.000133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 410086-27-0 ]

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 [ 410086-27-0 ]

* 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 [ 410086-27-0 ]
  • Downstream synthetic route of [ 410086-27-0 ]

[ 410086-27-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 410086-27-0 ]
  • [ 630422-89-8 ]
Reference: [1] Patent: WO2017/62500, 2017, A2, . Location in patent: Paragraph 0054
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