Sodium (6R,7R)-7-amino-3-(((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio)methyl)-8-o

Introduction

CAS No. :	131257-07-3	MDL No. :	MFCD13185144
Formula :	C12H12N5NaO5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJJRLUBHVGIDHN-FURYJHRSSA-M
M.W :	393.37	Pubchem ID :	71307592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.38
TPSA :	205.07 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) :	-11.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.95
Log Po/w (XLOGP3) :	-3.45
Log Po/w (WLOGP) :	-3.16
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-4.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	377.0 mg/ml ; 0.957 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	208.0 mg/ml ; 0.528 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	275.0 mg/ml ; 0.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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