(1R,3S,5R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Introduction

CAS No. :	197142-34-0	MDL No. :	MFCD08691405
Formula :	C11H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXIIZQXOIDYWBS-PRJMDXOYSA-N
M.W :	227.26	Pubchem ID :	11020613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.06
TPSA :	66.84 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.42 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	1.05 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	148.0 mg/ml ; 0.65 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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