2-Ethylhexanoic acid

Introduction

CAS No. :	149-57-5	MDL No. :	MFCD00002675
Formula :	C8H16O2	Boiling Point :	-
Linear Structure Formula :	HOOCCH(C2H5)(CH2)3CH3	InChI Key :	-
M.W :	144.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.34
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.24 mg/ml ; 0.00856 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.122 mg/ml ; 0.000843 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.07 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P260-P270-P202-P201-P264-P280-P337+P313-P305+P351+P338-P308+P311-P362+P364-P303+P361+P353-P301+P330+P331-P304+P340+P310-P405	UN#:	3265
Hazard Statements:	H312-H303-H314-H319-H360-H371-H402	Packing Group:	Ⅲ
GHS Pictogram:

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