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[ CAS No. 871696-12-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 871696-12-7
Chemical Structure| 871696-12-7
Structure of 871696-12-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 871696-12-7 ]

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Product Details of [ 871696-12-7 ]

CAS No. :871696-12-7 MDL No. :MFCD30187269
Formula : C30H43B2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VUJPSYQJTJSPOI-UHFFFAOYSA-N
M.W : 503.29 Pubchem ID :25150161
Synonyms :

Calculated chemistry of [ 871696-12-7 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.6
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 157.69
TPSA : 41.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.58
Log Po/w (WLOGP) : 5.97
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 4.37

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.53
Solubility : 0.0000147 mg/ml ; 0.0000000293 mol/l
Class : Poorly soluble
Log S (Ali) : -8.3
Solubility : 0.00000255 mg/ml ; 0.0000000051 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.56
Solubility : 0.000000138 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 871696-12-7 ]

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 [ 871696-12-7 ]

* 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 [ 871696-12-7 ]
  • Downstream synthetic route of [ 871696-12-7 ]

[ 871696-12-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 654676-12-7 ]
  • [ 61676-62-8 ]
  • [ 871696-12-7 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9207 - 9213
  • 2
  • [ 92-86-4 ]
  • [ 871696-12-7 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 43, p. 8248 - 8254
  • 3
  • [ 439797-69-0 ]
  • [ 871696-12-7 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 43, p. 8248 - 8254
  • 4
  • [ 136630-39-2 ]
  • [ 871696-12-7 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 43, p. 8248 - 8254
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