1-Octylpyrrolidin-2-one

Introduction

CAS No. :	2687-94-7	MDL No. :	MFCD00074965
Formula :	C12H23NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPPOGHDFAVQKLN-UHFFFAOYSA-N
M.W :	197.32	Pubchem ID :	3033871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.69
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.6 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.63 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0718 mg/ml ; 0.000364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P391-P405-P501	UN#:	3267
Hazard Statements:	H303+H313-H314-H411	Packing Group:	Ⅱ
GHS Pictogram:

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