tert-Butyl (1-benzylazetidin-3-yl)carbamate

Introduction

CAS No. :	1000577-78-5	MDL No. :	MFCD09878667
Formula :	C15H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWOIZPTXNMBINN-UHFFFAOYSA-N
M.W :	262.35	Pubchem ID :	44630655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.07
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.463 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.406 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0533 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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