tert-Butyl 3-hydroxyazetidine-1-carboxylate

Introduction

CAS No. :	141699-55-0	MDL No. :	MFCD04115305
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRRXRQJQQKMFBC-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	2756801
Synonyms :		Chemical Name :	tert-Butyl 3-hydroxyazetidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.14
TPSA :	49.77 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	22.5 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	23.0 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	127.0 mg/ml ; 0.731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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