(S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride

Introduction

CAS No. :	4136-37-2	MDL No. :	MFCD21609192
Formula :	C7H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUNMULOWUUIQIL-RGMNGODLSA-N
M.W :	179.64	Pubchem ID :	44150282
Synonyms :	Stachydrine hydrochloride	Chemical Name :	(S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.14
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.12
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	-3.07
Log Po/w (MLOGP) :	-3.0
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-1.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.08 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.73 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	20.7 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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