4-Hydrazinylbenzenesulfonic acid

Introduction

CAS No. :	98-71-5	MDL No. :	MFCD00025097
Formula :	C6H8N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOMZCWUHFGMSEJ-UHFFFAOYSA-N
M.W :	188.20	Pubchem ID :	66825
Synonyms :		Chemical Name :	4-Hydrazinylbenzenesulfonic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.51
TPSA :	100.8 Ų

Pharmacokinetics

GI absorption :	High
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) :	-10.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.19
Log Po/w (XLOGP3) :	-4.52
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.6
Solubility :	7540.0 mg/ml ; 40.1 mol/l
Class :	Highly soluble
Log S (Ali) :	3.02
Solubility :	198000.0 mg/ml ; 1050.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.8 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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