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[ CAS No. 886444-12-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 886444-12-8
Chemical Structure| 886444-12-8
Chemical Structure| 886444-12-8
Structure of 886444-12-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886444-12-8 ]

CAS No. :886444-12-8 MDL No. :MFCD09031941
Formula : C12H10FN Boiling Point : -
Linear Structure Formula :- InChI Key :TZPAVDQMASHXDZ-UHFFFAOYSA-N
M.W : 187.21 Pubchem ID :23061526
Synonyms :

Calculated chemistry of [ 886444-12-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.6
TPSA : 12.89 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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.62
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.067 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.228 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00116 mg/ml ; 0.00000618 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 886444-12-8 ]

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

Application In Synthesis of [ 886444-12-8 ]

* 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 [ 886444-12-8 ]
  • Downstream synthetic route of [ 886444-12-8 ]

[ 886444-12-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 14221-01-3 ]
  • [ 1993-03-9 ]
  • [ 886444-12-8 ]
Reference: [1] Patent: US2007/37974, 2007, A1, . Location in patent: Page/Page column 23
  • 2
  • [ 67-56-1 ]
  • [ 886444-12-8 ]
  • [ 100004-77-1 ]
Reference: [1] Chemical Science, 2013, vol. 5, # 1, p. 275 - 280
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