tert-Butyl 3-(4-aminophenyl)azetidine-1-carboxylate

Introduction

CAS No. :	916421-36-8	MDL No. :	MFCD08751348
Formula :	C14H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCLKFXTWLPMSFY-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	56956222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.87
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.637 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.45 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.328 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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