(S)-4,4-Difluoropyrrolidine-2-carboxamide hydrochloride

Introduction

CAS No. :	426844-51-1	MDL No. :	MFCD06797014
Formula :	C5H9ClF2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRQDQYAEZGKHOB-DFWYDOINSA-N
M.W :	186.59	Pubchem ID :	45158909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	40.76
TPSA :	55.12 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.6 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	14.7 mg/ml ; 0.0789 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	22.0 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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