(S)-N-(2-Oxotetrahydrofuran-3-yl)butyramide

Introduction

CAS No. :	67605-85-0	MDL No. :	MFCD12912262
Formula :	C8H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFFNZZXXTGXBOG-LURJTMIESA-N
M.W :	171.19	Pubchem ID :	10130163
Synonyms :	C4-HSL;N-Butyryl-L-homoserine lactone;PAI-2;BHL	Chemical Name :	(S)-N-(2-Oxotetrahydrofuran-3-yl)butyramide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.74
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	20.5 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	11.3 mg/ml ; 0.0658 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.5 mg/ml ; 0.0263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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