(S)-Methyl 4,4-difluoropyrrolidine-2-carboxylate hydrochloride

Introduction

CAS No. :	156046-05-8	MDL No. :	MFCD23106100
Formula :	C6H10ClF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGOHSFOAFOLNFY-WCCKRBBISA-N
M.W :	201.60	Pubchem ID :	72207956
Synonyms :		Chemical Name :	(S)-Methyl 4,4-difluoropyrrolidine-2-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.95
TPSA :	38.33 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.09 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.44 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	7.58 mg/ml ; 0.0376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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