1-Benzylpyrrolidine-3-carbonitrile oxalate

Introduction

CAS No. :	1188265-21-5	MDL No. :	MFCD11501670
Formula :	C14H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLBJMBNDZZMLDI-UHFFFAOYSA-N
M.W :	276.29	Pubchem ID :	49760524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.16
TPSA :	101.63 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	27.8 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	51.4 mg/ml ; 0.186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.217 mg/ml ; 0.000787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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