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[ CAS No. 1528-54-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1528-54-7
Chemical Structure| 1528-54-7
Structure of 1528-54-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1528-54-7 ]

CAS No. :1528-54-7 MDL No. :MFCD00191686
Formula : C18H24O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QEUYMNVHNSOBRS-UHFFFAOYSA-N
M.W : 336.38 Pubchem ID :15920120
Synonyms :

Calculated chemistry of [ 1528-54-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.12
TPSA : 78.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.76
Log Po/w (XLOGP3) : 4.02
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 3.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0474 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (Ali) : -5.38
Solubility : 0.0014 mg/ml ; 0.00000417 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00318 mg/ml ; 0.00000944 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.88

Safety of [ 1528-54-7 ]

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 [ 1528-54-7 ]

* 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.

  • Downstream synthetic route of [ 1528-54-7 ]

[ 1528-54-7 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
Trimellitsaeure, Propylalkohol, konz. H2SO4 / sd. Bzl.;
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