1190978-94-9 4,7-Dibromo-5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	1190978-94-9	MDL No. :	MFCD28053756
Formula :	C18H26Br2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTSISHLHJISGOZ-UHFFFAOYSA-N
M.W :	494.28	Pubchem ID :	71777685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.67
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.87
TPSA :	72.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	7.78
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	7.7
Consensus Log Po/w :	6.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.28
Solubility :	0.0000259 mg/ml ; 0.0000000524 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.15
Solubility :	0.000000353 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.43
Solubility :	0.00000182 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.3

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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