Pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	59378-87-9	MDL No. :	MFCD01318699
Formula :	C5H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.13	Pubchem ID :	-
Synonyms :		Chemical Name :	Pyrrolidine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.52
TPSA :	49.33 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) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-3.25
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.56
Solubility :	4180.0 mg/ml ; 36.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.79
Solubility :	70200.0 mg/ml ; 610.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	85.7 mg/ml ; 0.745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine