4-(3-Oxobutyl)phenyl acetate

Introduction

CAS No. :	3572-06-3	MDL No. :	MFCD00008704
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMIKWXDGXDJQJK-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	19137
Synonyms :	Q-lure;Pherocon-2-butanone);BRN-1961620;AI3-31833;4--(3-Oxobutyl)phenyl acetate;4-(p-Acetoxyphenyl)-2-butanone;4-(4-Acetoxyphenyl)-2-butanone	Chemical Name :	4-(3-Oxobutyl)phenyl acetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.53
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.48 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.29 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0489 mg/ml ; 0.000237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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