1-Cbz-3-Hydroxyazetidine

Introduction

CAS No. :	128117-22-6	MDL No. :	MFCD09037849
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJWSNDGCJMGHSR-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	10081755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.17
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.66 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	8.14 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.87 mg/ml ; 0.0139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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