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

Introduction

CAS No. :	325775-44-8	MDL No. :	MFCD01861762
Formula :	C9H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSJPKMUFBHSIRA-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	10679125
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 :	54.49
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	25.9 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	22.1 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	32.1 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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