4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one

Introduction

CAS No. :	1080-12-2	MDL No. :	MFCD00012210
Formula :	C11H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFWKBSMFXWNGRE-ONEGZZNKSA-N
M.W :	192.21	Pubchem ID :	5354238
Synonyms :		Chemical Name :	4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.86
TPSA :	46.53 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.1 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.912 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.803 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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