4'-Ethoxyacetophenone

Introduction

CAS No. :	1676-63-7	MDL No. :	MFCD00009095
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	H5C2OC6H4C(O)CH3	InChI Key :	YJFNFQHMQJCPRG-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	72872
Synonyms :		Chemical Name :	4'-Ethoxyacetophenone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.94
TPSA :	26.3 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.718 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.836 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.0911 mg/ml ; 0.000555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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