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[ CAS No. 1071974-01-0 ] {[proInfo.proName]}

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Chemical Structure| 1071974-01-0
Chemical Structure| 1071974-01-0
Structure of 1071974-01-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1071974-01-0 ]

CAS No. :1071974-01-0 MDL No. :MFCD28369447
Formula : C17H13FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IYULZAQZZQQAFH-UHFFFAOYSA-N
M.W : 328.30 Pubchem ID :58437495
Synonyms :

Calculated chemistry of [ 1071974-01-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.1
TPSA : 95.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0294 mg/ml ; 0.0000895 mol/l
Class : Moderately soluble
Log S (Ali) : -5.19
Solubility : 0.00213 mg/ml ; 0.0000065 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00225 mg/ml ; 0.00000685 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.25

Safety of [ 1071974-01-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1071974-01-0 ]

* 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 [ 1071974-01-0 ]
  • Downstream synthetic route of [ 1071974-01-0 ]

[ 1071974-01-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1071974-01-0 ]
  • [ 162100-95-0 ]
Reference: [1] Patent: EP2133332, 2009, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 14447-18-8 ]
  • [ 141412-60-4 ]
  • [ 1071974-01-0 ]
Reference: [1] Patent: EP2133332, 2009, A1, . Location in patent: Page/Page column 28
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