2-Ethylhexyl 4-aminobenzoate

Introduction

CAS No. :	26218-04-2	MDL No. :	MFCD13340006
Formula :	C15H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJQXUTDROPGVLH-UHFFFAOYSA-N
M.W :	249.35	Pubchem ID :	11436614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.77
TPSA :	52.32 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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.043 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-5.03
Solubility :	0.00233 mg/ml ; 0.00000935 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00656 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.57

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

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