1-Benzylpyrrolidine-2,5-dicarboxylic acid

Introduction

CAS No. :	433933-93-8	MDL No. :	MFCD13874720
Formula :	C13H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QREMUNONTQIPQO-UHFFFAOYSA-N
M.W :	249.26	Pubchem ID :	4465750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.49
TPSA :	77.84 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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	33.1 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	105.0 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	7.21 mg/ml ; 0.0289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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