(2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid

Introduction

CAS No. :	3398-22-9	MDL No. :	MFCD00065608
Formula :	C5H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMMYEEVYMWASQN-IUYQGCFVSA-N
M.W :	131.13	Pubchem ID :	440074
Synonyms :		Chemical Name :	(2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.69
TPSA :	69.56 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) :	-9.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-3.17
Log Po/w (WLOGP) :	-1.59
Log Po/w (MLOGP) :	-3.44
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	-1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.41
Solubility :	3370.0 mg/ml ; 25.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.28
Solubility :	24800.0 mg/ml ; 189.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.66
Solubility :	597.0 mg/ml ; 4.55 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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