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[ CAS No. 100-86-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 100-86-7
Chemical Structure| 100-86-7
Chemical Structure| 100-86-7
Structure of 100-86-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100-86-7 ]

CAS No. :100-86-7 MDL No. :MFCD00004465
Formula : C10H14O Boiling Point : -
Linear Structure Formula :- InChI Key :RIWRBSMFKVOJMN-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :7531
Synonyms :

Calculated chemistry of [ 100-86-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.03
TPSA : 20.23 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.593 mg/ml ; 0.00395 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.91 mg/ml ; 0.00606 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.14 mg/ml ; 0.000931 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-86-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100-86-7 ]

* 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 [ 100-86-7 ]
  • Downstream synthetic route of [ 100-86-7 ]

[ 100-86-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98-82-8 ]
  • [ 100-86-7 ]
  • [ 80-15-9 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 2, p. 555 - 560
  • 2
  • [ 98-82-8 ]
  • [ 100-86-7 ]
  • [ 80-15-9 ]
  • [ 98-86-2 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 2, p. 555 - 560
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