(2S,4S)-4-Fluoropyrrolidine-2-carboxylic acid

Introduction

CAS No. :	2438-57-5	MDL No. :	MFCD02683983
Formula :	C5H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIWHMENIDGOELV-IMJSIDKUSA-N
M.W :	133.12	Pubchem ID :	10057550
Synonyms :		Chemical Name :	(2S,4S)-4-Fluoropyrrolidine-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 :	2.0
Molar Refractivity :	32.57
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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-2.14
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-2.4
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.75
Solubility :	747.0 mg/ml ; 5.61 mol/l
Class :	Highly soluble
Log S (Ali) :	1.63
Solubility :	5730.0 mg/ml ; 43.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	84.2 mg/ml ; 0.632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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