5,5'-Dibromo-4,4'-didodecyl-2,2'-bithiophene

Introduction

CAS No. :	753470-95-0	MDL No. :	MFCD24539450
Formula :	C32H52Br2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HTSYYLNTMSXYHZ-UHFFFAOYSA-N
M.W :	660.69	Pubchem ID :	21917267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.75
Num. rotatable bonds :	23
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	178.72
TPSA :	56.48 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) :	2.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	8.46
Log Po/w (XLOGP3) :	17.46
Log Po/w (WLOGP) :	13.93
Log Po/w (MLOGP) :	9.08
Log Po/w (SILICOS-IT) :	15.95
Consensus Log Po/w :	12.98

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.62
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-18.86
Solubility :	9.21e-17 mg/ml ; 1.39e-19 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.45
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.29

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

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