Ammonium 2,2'-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate)

Introduction

CAS No. :	30931-67-0	MDL No. :	MFCD00010404
Formula :	C18H24N6O6S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	548.68	Pubchem ID :	-
Synonyms :		Chemical Name :	Ammonium 2,2'-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate)

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.88
TPSA :	222.22 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) :	-12.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.54
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	-5.82
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	-0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	46.3 mg/ml ; 0.0845 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	157.0 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0137 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

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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