Benzyl 3-((tert-butoxycarbonyl)amino)azetidine-1-carboxylate

Introduction

CAS No. :	112257-42-8	MDL No. :	MFCD26959120
Formula :	C16H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIQHSGKNZYLTPQ-UHFFFAOYSA-N
M.W :	306.36	Pubchem ID :	67548302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.56
TPSA :	67.87 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.515 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.185 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.132 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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