2-((2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)phenoxy)ethyl)(methyl)amino)acetic acid hydrochlor

Introduction

CAS No. :	1779796-27-8	MDL No. :	MFCD12828768
Formula :	C22H28ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQVOAGQZHDAFRM-UHFFFAOYSA-N
M.W :	421.91	Pubchem ID :	56972229
Synonyms :	LY2365109 hydrochloride	Chemical Name :	2-((2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)phenoxy)ethyl)(methyl)amino)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.56
TPSA :	68.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0251 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.023 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000577 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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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