(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide

Introduction

CAS No. :	635318-11-5	MDL No. :	MFCD11974011
Formula :	C7H9NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVDUGNCTZRCAHH-MDASVERJSA-N
M.W :	235.21	Pubchem ID :	9834591
Synonyms :	pomaglumetad	Chemical Name :	(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.79
TPSA :	143.14 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.31
Log Po/w (XLOGP3) :	-4.76
Log Po/w (WLOGP) :	-1.02
Log Po/w (MLOGP) :	-3.82
Log Po/w (SILICOS-IT) :	-2.0
Consensus Log Po/w :	-2.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.83
Solubility :	16000.0 mg/ml ; 68.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.38
Solubility :	56700.0 mg/ml ; 241.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.12
Solubility :	3100.0 mg/ml ; 13.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

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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