4-Acetoxyacetophenone

Introduction

CAS No. :	13031-43-1	MDL No. :	MFCD00017229
Formula :	C10H10O3	Boiling Point :	No data available
Linear Structure Formula :	CH3COOC6H4COCH3	InChI Key :	SMIOEQSLJNNKQF-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	83063
Synonyms :		Chemical Name :	4-Acetoxyacetophenone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.14
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.24 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.82 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.278 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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