1-tert-Butyl-3-azetidinol

Introduction

CAS No. :	13156-04-2	MDL No. :	MFCD02323245
Formula :	C7H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSQMTFZAUDZFTK-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	287986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.66
TPSA :	23.47 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	19.2 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	44.9 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	49.9 mg/ml ; 0.386 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P403+P235	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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