114214-49-2|tert-Butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

Introduction

CAS No. :	114214-49-2	MDL No. :	MFCD08691407
Formula :	C9H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXZIGGBPLGAPTI-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	10103880
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 :	0.0
Molar Refractivity :	50.76
TPSA :	42.07 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	11.9 mg/ml ; 0.064 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	14.8 mg/ml ; 0.0797 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	58.8 mg/ml ; 0.318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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