5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid

Introduction

CAS No. :	25812-30-0	MDL No. :	MFCD00079335
Formula :	C15H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEMJJKBWTPKOJG-UHFFFAOYSA-N
M.W :	250.33	Pubchem ID :	3463
Synonyms :	CI-719	Chemical Name :	5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.22
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0612 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.0093 mg/ml ; 0.0000371 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0117 mg/ml ; 0.0000469 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P270-P264-P301+P312+P330-P202	UN#:	N/A
Hazard Statements:	H302-H351-H413	Packing Group:	N/A
GHS Pictogram:

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