tert-Butyl 3-(methylamino)azetidine-1-carboxylate

Introduction

CAS No. :	454703-20-9	MDL No. :	MFCD08061962
Formula :	C9H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CHRBSEYIEDTNSC-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	23153172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.59
TPSA :	41.57 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	16.3 mg/ml ; 0.0874 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	20.2 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	13.0 mg/ml ; 0.0698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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