1-Vinyl-2-pyrrolidone

Introduction

CAS No. :	88-12-0	MDL No. :	MFCD00003197
Formula :	C6H9NO	Boiling Point :	-
Linear Structure Formula :	CH2CH(NC3H6CO)	InChI Key :	WHNWPMSKXPGLAX-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	6917
Synonyms :		Chemical Name :	1-Vinyl-2-pyrrolidone

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.38
TPSA :	20.31 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	22.4 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	48.3 mg/ml ; 0.435 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	28.0 mg/ml ; 0.252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P403+P233-P405	UN#:	2810
Hazard Statements:	H311-H302+H332-H315-H318-H351-H335	Packing Group:	Ⅲ
GHS Pictogram:

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