Ammonium (1R,2S,4R,5R,6R)-4-((1H-1,2,4-triazol-5-yl)thio)-2-((S)-2-aminopropanamido)-2-carboxybicycl

Introduction

CAS No. :	1311385-32-6	MDL No. :	MFCD25541740
Formula :	C13H22N6O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	390.42	Pubchem ID :	-
Synonyms :		Chemical Name :	Ammonium (1R,2S,4R,5R,6R)-4-((1H-1,2,4-triazol-5-yl)thio)-2-((S)-2-aminopropanamido)-2-carboxybicyclo[3.1.0]hexane-6-carboxylate hydrate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	88.33
TPSA :	208.65 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-13.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-6.66
Log Po/w (WLOGP) :	-2.12
Log Po/w (MLOGP) :	-6.4
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-3.28

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.25
Solubility :	70200.0 mg/ml ; 180.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.98
Solubility :	371000.0 mg/ml ; 951.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	129.0 mg/ml ; 0.33 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.63

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

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