Methyl 2-(3,5-dichlorophenoxy)-4-methylpentanoate

Introduction

CAS No. :	2044706-76-3	MDL No. :	MFCD30502870
Formula :	C13H16Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXGKCJHNAOHKTQ-UHFFFAOYSA-N
M.W :	291.17	Pubchem ID :	122404774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.08
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00892 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00157 mg/ml ; 0.0000054 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.0056 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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