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[ CAS No. 13026-12-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13026-12-5
Chemical Structure| 13026-12-5
Structure of 13026-12-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13026-12-5 ]

CAS No. :13026-12-5 MDL No. :MFCD00014317
Formula : C13H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 198.22 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 13026-12-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.62
TPSA : 37.3 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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0797 mg/ml ; 0.000402 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0531 mg/ml ; 0.000268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.057 mg/ml ; 0.000288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 13026-12-5 ]

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 [ 13026-12-5 ]

* 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.

  • Downstream synthetic route of [ 13026-12-5 ]
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