3-Hydrazinylbenzenesulfonamide

Introduction

CAS No. :	131774-72-6	MDL No. :	MFCD08460232
Formula :	C6H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWQDXEPJHSJIQN-UHFFFAOYSA-N
M.W :	187.22	Pubchem ID :	14837215
Synonyms :

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 :	44.64
TPSA :	106.59 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	21.1 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	9.12 mg/ml ; 0.0487 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.11 mg/ml ; 0.022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H315-H319-H302	Packing Group:	N/A
GHS Pictogram:

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