2,4,6-Trichlorobenzenesulfonamide

Introduction

CAS No. :	28460-30-2	MDL No. :	MFCD00955746
Formula :	C6H4Cl3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPAFNZVMBOZODU-UHFFFAOYSA-N
M.W :	260.53	Pubchem ID :	1268283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.47
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.156 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0925 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0399 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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