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[ CAS No. 90178-72-6 ] {[proInfo.proName]}

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Chemical Structure| 90178-72-6
Chemical Structure| 90178-72-6
Structure of 90178-72-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90178-72-6 ]

CAS No. :90178-72-6 MDL No. :MFCD11500847
Formula : C14H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNFFJDNCDHKHEJ-UHFFFAOYSA-N
M.W : 223.23 Pubchem ID :13238540
Synonyms :

Calculated chemistry of [ 90178-72-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.06
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0704 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0338 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00448 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 90178-72-6 ]

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

Application In Synthesis of [ 90178-72-6 ]

* 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 [ 90178-72-6 ]
  • Downstream synthetic route of [ 90178-72-6 ]

[ 90178-72-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1194-02-1 ]
  • [ 100-83-4 ]
  • [ 90178-72-6 ]
Reference: [1] Liebigs Annalen der Chemie, 1984, vol. 1984, # 3, p. 409 - 425
[2] Patent: WO2006/123725, 2006, A1, . Location in patent: Page/Page column 46
  • 2
  • [ 87199-16-4 ]
  • [ 767-00-0 ]
  • [ 90178-72-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 14, p. 6384 - 6399
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