2-Methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid

Introduction

CAS No. :	3771-19-5	MDL No. :	MFCD00865724
Formula :	C20H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJGBDJOMWKAZJS-UHFFFAOYSA-N
M.W :	310.39	Pubchem ID :	19592
Synonyms :		Chemical Name :	2-Methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.08
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00325 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.000739 mg/ml ; 0.00000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.0006 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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