1-Benzyl-3-pyrrolidinone

Introduction

CAS No. :	775-16-6	MDL No. :	MFCD00005342
Formula :	C11H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DHGMDHQNUNRMIN-UHFFFAOYSA-N
M.W :	175.23	Pubchem ID :	69890
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.53
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.92 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.06 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.129 mg/ml ; 0.000738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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

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