5-Bromo-4-nitrobenzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	72023-79-1	MDL No. :	MFCD00658887
Formula :	C6H2BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPYYEVZFVMMYSS-UHFFFAOYSA-N
M.W :	260.07	Pubchem ID :	1211306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.94
TPSA :	99.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.115 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0235 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.382 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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