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

Introduction

CAS No. :	52683-81-5	MDL No. :	MFCD10697866
Formula :	C5H7F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPBIYZHGBPBZCK-VKHMYHEASA-N
M.W :	151.11	Pubchem ID :	15216102
Synonyms :		Chemical Name :	(S)-4,4-Difluoropyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.66
TPSA :	49.33 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) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.58
Solubility :	575.0 mg/ml ; 3.81 mol/l
Class :	Highly soluble
Log S (Ali) :	1.54
Solubility :	5240.0 mg/ml ; 34.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	29.3 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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