2-Ethylbutanoic acid

Introduction

CAS No. :	88-09-5	MDL No. :	MFCD00002670
Formula :	C6H12O2	Boiling Point :	-
Linear Structure Formula :	HOOCCH(C2H5)CH2CH3	InChI Key :	OXQGTIUCKGYOAA-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	6915
Synonyms :		Chemical Name :	2-Ethylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.73
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	4.41 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	0.971 mg/ml ; 0.00836 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	17.1 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P260-P264-P273-P280-P302+P352+P312-P305+P351+P338-P312-P332+P313-P337+P313-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H303-H311-H315-H319-H373-H402	Packing Group:	Ⅲ
GHS Pictogram:

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