Thieno[3,2-b]thiophene-2-carbaldehyde

Introduction

CAS No. :	31486-86-9	MDL No. :	MFCD01859924
Formula :	C7H4OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKVPCDAKZCFJBU-UHFFFAOYSA-N
M.W :	168.24	Pubchem ID :	737206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.09
TPSA :	73.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.175 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0343 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.471 mg/ml ; 0.0028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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