(S)-2-(Chloromethyl)-1-methylpyrrolidine hydrochloride

Introduction

CAS No. :	67824-38-8	MDL No. :	MFCD28015782
Formula :	C6H13Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMYYNTRVGBDWDB-RGMNGODLSA-N
M.W :	170.08	Pubchem ID :	16128138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.41
TPSA :	3.24 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.02 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.08 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.78 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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