3-Nitrobenzenesulfonamide

Introduction

CAS No. :	121-52-8	MDL No. :	MFCD00007935
Formula :	C6H6N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXTQURPQLVHJRE-UHFFFAOYSA-N
M.W :	202.19	Pubchem ID :	67138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.26
TPSA :	114.36 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-2.11
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.53 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.606 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	9.03 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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