1-Benzyl-5-oxo-3-pyrrolidinecarboxylic Acid

Introduction

CAS No. :	5733-86-8	MDL No. :	MFCD00085749
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYKQDWPBYULGPF-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	99024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.11
TPSA :	57.61 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	11.7 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	38.9 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.13 mg/ml ; 0.00516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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