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[ CAS No. 22927-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22927-13-5
Chemical Structure| 22927-13-5
Chemical Structure| 22927-13-5
Structure of 22927-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22927-13-5 ]

CAS No. :22927-13-5 MDL No. :MFCD02261766
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :NTWBHJYRDKBGBR-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :123406
Synonyms :

Calculated chemistry of [ 22927-13-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.6
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.281 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.267 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.106 mg/ml ; 0.000787 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 22927-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22927-13-5 ]

* 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 [ 22927-13-5 ]
  • Downstream synthetic route of [ 22927-13-5 ]

[ 22927-13-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 44, p. 12907 - 12928
[2] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 382 - 389
  • 2
  • [ 496-11-7 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 83-33-0 ]
  • [ 612-19-1 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 86, p. 12194 - 12197
  • 3
  • [ 611-14-3 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 7287-82-3 ]
  • [ 42070-90-6 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 21, p. 2119 - 2128
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