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[ CAS No. 163119-16-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 163119-16-2
Chemical Structure| 163119-16-2
Structure of 163119-16-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 163119-16-2 ]

CAS No. :163119-16-2 MDL No. :MFCD00278493
Formula : C15H30O Boiling Point : -
Linear Structure Formula :- InChI Key :OIXQKWDQCODZGF-UHFFFAOYSA-N
M.W : 226.40 Pubchem ID :2782298
Synonyms :

Calculated chemistry of [ 163119-16-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.75
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.43
Log Po/w (XLOGP3) : 4.86
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 3.81
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0152 mg/ml ; 0.0000671 mol/l
Class : Moderately soluble
Log S (Ali) : -5.02
Solubility : 0.00217 mg/ml ; 0.00000957 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.309 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.31

Safety of [ 163119-16-2 ]

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 [ 163119-16-2 ]

* 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 [ 163119-16-2 ]
  • Downstream synthetic route of [ 163119-16-2 ]

[ 163119-16-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 128-37-0 ]
  • [ 163119-16-2 ]
Reference: [1] Journal of Materials Chemistry A, 2016, vol. 4, # 16, p. 5842 - 5848
[2] RSC Advances, 2014, vol. 4, # 6, p. 2729 - 2732
  • 2
  • [ 608-48-0 ]
  • [ 23790-39-8 ]
  • [ 163119-16-2 ]
Reference: [1] Patent: EP720981, 1996, A1,
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