tert-Butyl 3-hydroxy-3-methylazetidine-1-carboxylate

Introduction

CAS No. :	1104083-23-9	MDL No. :	MFCD16037112
Formula :	C9H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBJZEDYSQQXOOF-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	54751705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.99
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	15.3 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	16.2 mg/ml ; 0.0864 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	33.4 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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