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[ CAS No. 152460-09-8 ] {[proInfo.proName]}

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Chemical Structure| 152460-09-8
Chemical Structure| 152460-09-8
Structure of 152460-09-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152460-09-8 ]

CAS No. :152460-09-8 MDL No. :MFCD02179269
Formula : C16H13N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OJITWRFPRCHSMX-UHFFFAOYSA-N
M.W : 307.31 Pubchem ID :10686149
Synonyms :

Calculated chemistry of [ 152460-09-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.06
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.59
TPSA : 96.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0422 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -4.55
Solubility : 0.00874 mg/ml ; 0.0000284 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000234 mg/ml ; 0.00000076 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 152460-09-8 ]

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 [ 152460-09-8 ]

* 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 [ 152460-09-8 ]
  • Downstream synthetic route of [ 152460-09-8 ]

[ 152460-09-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 152460-09-8 ]
  • [ 404844-11-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 1, p. 249 - 255
[2] Organic Letters, 2012, vol. 14, # 15, p. 3920 - 3923
[3] Tetrahedron Letters, 2012, vol. 53, # 49, p. 6657 - 6661
[4] Organic Process Research and Development, 2008, vol. 12, # 3, p. 490 - 495
[5] Angewandte Chemie, International Edition, 2015, vol. 54, # 1, p. 179 - 183[6] Angewandte Chemie, 2015, vol. 127, # 1, p. 181 - 185,5
[7] Patent: US9095622, 2015, B2,
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