5,5''-Dibromo-2,2':5',2''-terthiophene

Introduction

CAS No. :	98057-08-0	MDL No. :	MFCD00219109
Formula :	C12H6Br2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXFPYYJGYVYXIB-UHFFFAOYSA-N
M.W :	406.18	Pubchem ID :	176690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.35
TPSA :	84.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	4.69
Log Po/w (SILICOS-IT) :	8.38
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.92
Solubility :	0.0000491 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.98
Solubility :	0.00000423 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000561 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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