3470-98-2 1-Butylpyrrolidin-2-one

Introduction

CAS No. :	3470-98-2	MDL No. :	MFCD00020876
Formula :	C8H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNXZHVUCNYMNOS-UHFFFAOYSA-N
M.W :	141.21	Pubchem ID :	18984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.47
TPSA :	20.31 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.73 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.93 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.3 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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