1008526-70-2 tert-Butyl 3-hydroxy-3-(nitromethyl)azetidine-1-carboxylate

Introduction

CAS No. :	1008526-70-2	MDL No. :	MFCD17015985
Formula :	C9H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUYWGUJDIRKARQ-UHFFFAOYSA-N
M.W :	232.23	Pubchem ID :	57415904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.09
TPSA :	95.59 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-1.69
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	13.8 mg/ml ; 0.0593 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	2.24 mg/ml ; 0.00966 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	163.0 mg/ml ; 0.703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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