3-Methylazetidine hydrochloride

Introduction

CAS No. :	935669-28-6	MDL No. :	MFCD09743448
Formula :	C4H10ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOKDGIBBFJAJOB-UHFFFAOYSA-N
M.W :	107.58	Pubchem ID :	25159188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	32.91
TPSA :	12.03 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	6.13 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	10.3 mg/ml ; 0.096 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	18.0 mg/ml ; 0.167 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:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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