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[ CAS No. 5003-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5003-48-5
Chemical Structure| 5003-48-5
Structure of 5003-48-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5003-48-5 ]

CAS No. :5003-48-5 MDL No. :MFCD00864257
Formula : C17H15NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :FEJKLNWAOXSSNR-UHFFFAOYSA-N
M.W : 313.30 Pubchem ID :21102
Synonyms :
Benorylate;Salipran;Fenasparate;TO 125;Win-11450;Benortan;Benoral
Chemical Name :4-Acetamidophenyl 2-acetoxybenzoate

Calculated chemistry of [ 5003-48-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 83.65
TPSA : 81.7 ?2

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.272 mg/ml ; 0.000869 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0995 mg/ml ; 0.000318 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00279 mg/ml ; 0.00000891 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 5003-48-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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