2,6-Dibromo-4,8-bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene

Introduction

CAS No. :	1226782-13-3	MDL No. :	MFCD17018552
Formula :	C26H36Br2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMHJSVWOWIHEIP-UHFFFAOYSA-N
M.W :	604.50	Pubchem ID :	51341874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.62
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	152.89
TPSA :	74.94 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.85
Log Po/w (XLOGP3) :	12.21
Log Po/w (WLOGP) :	10.83
Log Po/w (MLOGP) :	6.87
Log Po/w (SILICOS-IT) :	11.87
Consensus Log Po/w :	9.53

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.63
Solubility :	0.0000000141 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.8
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.86
Solubility :	0.0000000084 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.16

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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