Di(thiophen-2-yl)methanone

Introduction

CAS No. :	704-38-1	MDL No. :	MFCD00052096
Formula :	C9H6OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUTQMBQKTSGBPQ-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	69713
Synonyms :		Chemical Name :	Di(thiophen-2-yl)methanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.07
TPSA :	73.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0486 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.00601 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0765 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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