Ethyl 2-acetylbenzoate

Introduction

CAS No. :	103935-10-0	MDL No. :	MFCD00173696
Formula :	C11H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCJSSCAQCRQQJT-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	2799640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.72
TPSA :	43.37 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.79 mg/ml ; 0.00934 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.84 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.117 mg/ml ; 0.000607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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