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[ CAS No. 864772-18-9 ] {[proInfo.proName]}

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Chemical Structure| 864772-18-9
Chemical Structure| 864772-18-9
Structure of 864772-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 864772-18-9 ]

CAS No. :864772-18-9 MDL No. :MFCD11973622
Formula : C18H21BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :TUDMWVDLOSLEPT-UHFFFAOYSA-N
M.W : 296.17 Pubchem ID :58127671
Synonyms :

Calculated chemistry of [ 864772-18-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.43
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.0062 mg/ml ; 0.0000209 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.00539 mg/ml ; 0.0000182 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.24
Solubility : 0.000169 mg/ml ; 0.00000057 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 864772-18-9 ]

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

Application In Synthesis of [ 864772-18-9 ]

* 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 [ 864772-18-9 ]
  • Downstream synthetic route of [ 864772-18-9 ]

[ 864772-18-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 101-84-8 ]
  • [ 25015-63-8 ]
  • [ 269410-26-6 ]
  • [ 864772-18-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 41, p. 10336 - 10340
  • 2
  • [ 101-84-8 ]
  • [ 25015-63-8 ]
  • [ 269410-26-6 ]
  • [ 864772-18-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 41, p. 10336 - 10340
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