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[ CAS No. 1076-26-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1076-26-2
Chemical Structure| 1076-26-2
Chemical Structure| 1076-26-2
Structure of 1076-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1076-26-2 ]

CAS No. :1076-26-2 MDL No. :MFCD00029266
Formula : C11H10O Boiling Point : -
Linear Structure Formula :- InChI Key :BBOCZFGVXFNCTC-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :95939
Synonyms :

Calculated chemistry of [ 1076-26-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.94
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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0573 mg/ml ; 0.000362 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0838 mg/ml ; 0.00053 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0212 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1076-26-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1076-26-2 ]

* 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 [ 1076-26-2 ]
  • Downstream synthetic route of [ 1076-26-2 ]

[ 1076-26-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1076-26-2 ]
  • [ 24257-93-0 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 729 - 731
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