6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide

Introduction

CAS No. :	133-67-5	MDL No. :	MFCD00057315
Formula :	C8H8Cl3N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMJSLTNSBFUCMU-UHFFFAOYSA-N
M.W :	380.66	Pubchem ID :	5560
Synonyms :		Chemical Name :	6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	81.98
TPSA :	135.12 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) :	-8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.866 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.408 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0515 mg/ml ; 0.000135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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