(3R)-5-Oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	99735-43-0	MDL No. :	MFCD03093924
Formula :	C13H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFGKWSDAMXTRHE-MWLCHTKSSA-N
M.W :	233.26	Pubchem ID :	723634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.92
TPSA :	57.61 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	3.0 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	5.18 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.12 mg/ml ; 0.00481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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