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[ CAS No. 149771-09-5 ]

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3d Animation Molecule Structure of 149771-09-5
Chemical Structure| 149771-09-5
Chemical Structure| 149771-09-5
Structure of 149771-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 149771-09-5 ]

CAS No. :149771-09-5 MDL No. :MFCD00052070
Formula : C8H8F3N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OUACXMUEZBQRBJ-UHFFFAOYSA-N
M.W :235.16 g/mol Pubchem ID :2737153
Synonyms :

Calculated chemistry of [ 149771-09-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.52
TPSA : 78.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.73 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 1.42 mg/ml ; 0.00604 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.504 mg/ml ; 0.00214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 149771-09-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 149771-09-5 ]

* 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 [ 149771-09-5 ]
  • Downstream synthetic route of [ 149771-09-5 ]

[ 149771-09-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 149771-09-5 ]
  • [ 16075-42-6 ]
Reference: [1] Farmaco, 1993, vol. 48, # 3, p. 335 - 355
Historical Records

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