Sodium 5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate

Introduction

CAS No. :	51460-26-5	MDL No. :	MFCD00867493
Formula :	C10H11N4NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	322.27	Pubchem ID :	-
Synonyms :	AC-17	Chemical Name :	Sodium 5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.49
TPSA :	153.37 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) :	-9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.16
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	-2.36
Consensus Log Po/w :	-3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	56.3 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	15.5 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	325.0 mg/ml ; 1.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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