2,2-Dimethylpyrrolidine hydrochloride

Introduction

CAS No. :	623580-01-8	MDL No. :	MFCD09759233
Formula :	C6H14ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZQJSLYOHPXTJR-UHFFFAOYSA-N
M.W :	135.64	Pubchem ID :	44118457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.56
TPSA :	12.03 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.4 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.67 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.57 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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