4,8-Dibromobenzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole)

Introduction

CAS No. :	165617-59-4	MDL No. :	MFCD24539447
Formula :	C6Br2N4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JIHWVOHZFVWBMK-UHFFFAOYSA-N
M.W :	352.03	Pubchem ID :	387337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.79
TPSA :	108.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00943 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00373 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	2.05 mg/ml ; 0.00582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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