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[ CAS No. 142995-31-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 142995-31-1
Chemical Structure| 142995-31-1
Chemical Structure| 142995-31-1
Structure of 142995-31-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 142995-31-1 ]

CAS No. :142995-31-1 MDL No. :MFCD00672524
Formula : C15H18F3NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SHMWDGGGZHFFRC-NSHDSACASA-N
M.W : 333.30 Pubchem ID :7020838
Synonyms :

Calculated chemistry of [ 142995-31-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.34
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0862 mg/ml ; 0.000259 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.0116 mg/ml ; 0.0000347 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0309 mg/ml ; 0.0000927 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 142995-31-1 ]

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 [ 142995-31-1 ]

* 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 [ 142995-31-1 ]
  • Downstream synthetic route of [ 142995-31-1 ]

[ 142995-31-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 142995-31-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 13, p. 2090 - 2099
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