4-Acetamidophenyl 2-acetoxybenzoate

Introduction

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

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 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) :	-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

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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