4,7-Dibromo-5,6-difluorobenzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	1295502-53-2	MDL No. :	MFCD28369502
Formula :	C6Br2F2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFUBKQHDPJZQIW-UHFFFAOYSA-N
M.W :	329.95	Pubchem ID :	59523104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.73
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00994 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0217 mg/ml ; 0.0000657 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00484 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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