(1S,2S,5R,6S)-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Introduction

CAS No. :	176199-48-7	MDL No. :	MFCD04113018
Formula :	C8H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTAARTQTOOYTES-RGDLXGNYSA-N
M.W :	185.18	Pubchem ID :	213056
Synonyms :	LY354740;Eglumetad	Chemical Name :	(1S,2S,5R,6S)-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.63
TPSA :	100.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-3.23
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-2.5
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.18
Solubility :	2800.0 mg/ml ; 15.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.69
Solubility :	9020.0 mg/ml ; 48.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.77
Solubility :	1100.0 mg/ml ; 5.93 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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