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[ CAS No. 1009-14-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1009-14-9
Chemical Structure| 1009-14-9
Structure of 1009-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1009-14-9 ]

CAS No. :1009-14-9 MDL No. :MFCD00009480
Formula : C11H14O Boiling Point : -
Linear Structure Formula :- InChI Key :XKGLSKVNOSHTAD-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :66093
Synonyms :

Calculated chemistry of [ 1009-14-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.06
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.149 mg/ml ; 0.000918 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0734 mg/ml ; 0.000452 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0188 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 1009-14-9 ]

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 [ 1009-14-9 ]

* 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 [ 1009-14-9 ]
  • Downstream synthetic route of [ 1009-14-9 ]

[ 1009-14-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3481-02-5 ]
  • [ 1009-14-9 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 10, p. 1739 - 1743
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