(4R,5S,6S)-3-((6,7-Dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl)thio)-6-((R)-1-hydroxyethyl)-

Introduction

CAS No. :	120410-24-4	MDL No. :	MFCD00864863
Formula :	C15H18N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRMBZHPJVKCOMA-YJFSRANCSA-N
M.W :	350.39	Pubchem ID :	71339
Synonyms :	CLI 86815;L 627;Omegacin;RPX2003;CL 186815;LJC 10627	Chemical Name :	(4R,5S,6S)-3-((6,7-Dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.73
TPSA :	127.67 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.67
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	-2.28
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	-1.46
Consensus Log Po/w :	-1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.39 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.311 mg/ml ; 0.000887 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.33
Solubility :	747.0 mg/ml ; 2.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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