Benzo[b]benzo[4,5]thieno[2,3-d]thiophene

Introduction

CAS No. :	248-70-4	MDL No. :	MFCD02114004
Formula :	C14H8S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXCSDJOTXUWERI-UHFFFAOYSA-N
M.W :	240.34	Pubchem ID :	136056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.71
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	5.38
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.82
Log Po/w (SILICOS-IT) :	6.38
Consensus Log Po/w :	4.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.000834 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.000115 mg/ml ; 0.000000479 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000258 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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