1-Dodecylpyrrolidin-2-one

Introduction

CAS No. :	2687-96-9	MDL No. :	MFCD00075066
Formula :	C16H31NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJPQAIBZIHNJDO-UHFFFAOYSA-N
M.W :	253.42	Pubchem ID :	62459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.92
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.118 mg/ml ; 0.000466 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0117 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00221 mg/ml ; 0.00000873 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3267
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅱ
GHS Pictogram:

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