2,2':5',2''-Terthiophene

Introduction

CAS No. :	1081-34-1	MDL No. :	MFCD00012167
Formula :	C12H8S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXSFECAJUBPPFE-UHFFFAOYSA-N
M.W :	248.39	Pubchem ID :	65067
Synonyms :	α-Terthienyl;Trithiophene

Physicochemical Properties

Num. heavy atoms :	15
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 :	70.95
TPSA :	84.72 Ų

Pharmacokinetics

GI absorption :	High
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) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	7.11
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.000791 mg/ml ; 0.00000318 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.11
Solubility :	0.0000193 mg/ml ; 0.0000000776 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00142 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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

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