(E)-2-(2,6-Dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-en-1-yl)phenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	923978-27-2	MDL No. :	MFCD27987940
Formula :	C22H24O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFLFKFHDSCQHOL-IZZDOVSWSA-N
M.W :	384.49	Pubchem ID :	9864881
Synonyms :		Chemical Name :	(E)-2-(2,6-Dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-en-1-yl)phenoxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.62
TPSA :	88.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	4.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00194 mg/ml ; 0.00000504 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.7
Solubility :	0.0000767 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000308 mg/ml ; 0.0000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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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