(R)-1-Benzylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	56080-99-0	MDL No. :	MFCD06656733
Formula :	C12H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNROFTAJEGCDCT-LLVKDONJSA-N
M.W :	205.25	Pubchem ID :	728722
Synonyms :		Chemical Name :	(R)-1-Benzylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.91
TPSA :	40.54 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	22.6 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	211.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.825 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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