76186-72-6 4,7-Dibromo-5,6-dinitrobenzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	76186-72-6	MDL No. :	MFCD12031108
Formula :	C6Br2N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEVOZPRNEPMHAF-UHFFFAOYSA-N
M.W :	383.96	Pubchem ID :	12629296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.46
TPSA :	145.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0209 mg/ml ; 0.0000545 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00109 mg/ml ; 0.00000284 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.387 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P273-P280-P284-P301+P310	UN#:	3443
Hazard Statements:	H300-H310-H330-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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