4-(4-Methoxyphenyl)-2-butanone

Introduction

CAS No. :	104-20-1	MDL No. :	MFCD00008791
Formula :	C11H14O2	Boiling Point :	-
Linear Structure Formula :	CH3C(O)CH2CH2C6H4OCH3	InChI Key :	PCBSXBYCASFXTM-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	61007
Synonyms :	p-Methoxybenzylacetone	Chemical Name :	4-(4-Methoxyphenyl)-2-butanone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.52
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.852 mg/ml ; 0.00478 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.02 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0383 mg/ml ; 0.000215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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