4-Amino-6-(1,2,2-trichlorovinyl)benzene-1,3-disulfonamide

Introduction

CAS No. :	60200-06-8	MDL No. :	MFCD00072006
Formula :	C8H8Cl3N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOVTVIYTBRHADL-UHFFFAOYSA-N
M.W :	380.66	Pubchem ID :	43231
Synonyms :	L631529;MK401;BRN 2821757;Clorsulonum;Clorsulone	Chemical Name :	4-Amino-6-(1,2,2-trichlorovinyl)benzene-1,3-disulfonamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.31
TPSA :	163.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.382 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0213 mg/ml ; 0.0000559 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.342 mg/ml ; 0.000897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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