(S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one

Introduction

CAS No. :	486-56-6	MDL No. :	MFCD00077696
Formula :	C10H12N2O	Boiling Point :	-
Linear Structure Formula :	C5H4N(C4H5N)(O)CH3	InChI Key :	UIKROCXWUNQSPJ-VIFPVBQESA-N
M.W :	176.22	Pubchem ID :	854019
Synonyms :	(S)-Cotinine;NIH-10498;NIH 10498, NIH10498, NIH-10498, (-)-Cotinine;S-(-)-Cotinine;(-)-Cotinine	Chemical Name :	(S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.33
TPSA :	33.2 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	17.4 mg/ml ; 0.0985 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	214.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.541 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P304+P340+P312-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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