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

Introduction

CAS No. :	1588480-37-8	MDL No. :	MFCD22199978
Formula :	C5H8ClF2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QGRXWQRKPNNHMU-DFWYDOINSA-N
M.W :	187.57	Pubchem ID :	66971678
Synonyms :		Chemical Name :	(S)-4,4-Difluoropyrrolidine-2-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
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 :	39.63
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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-1.86
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	-0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	133.0 mg/ml ; 0.709 mol/l
Class :	Very soluble
Log S (Ali) :	0.71
Solubility :	962.0 mg/ml ; 5.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	36.3 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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