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[ CAS No. 26091-79-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26091-79-2
Chemical Structure| 26091-79-2
Structure of 26091-79-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 26091-79-2 ]

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Product Details of [ 26091-79-2 ]

CAS No. :26091-79-2 MDL No. :MFCD06796689
Formula : C17H16O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ORBITTMJKIGFNH-LLVKDONJSA-N
M.W : 316.31 Pubchem ID :3055167
Synonyms :

Calculated chemistry of [ 26091-79-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.35
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.48
TPSA : 74.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.27
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0855 mg/ml ; 0.00027 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0539 mg/ml ; 0.00017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.58
Solubility : 0.000834 mg/ml ; 0.00000264 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.03

Safety of [ 26091-79-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26091-79-2 ]

* 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.

  • Downstream synthetic route of [ 26091-79-2 ]
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