1H-Thieno[2,3-d]imidazol-2(3H)-one

Introduction

CAS No. :	71309-43-8	MDL No. :	MFCD24554303
Formula :	C5H4N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWLVBDIMPJJOPK-UHFFFAOYSA-N
M.W :	140.16	Pubchem ID :	12669246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.8
TPSA :	76.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.6 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.39 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.22 mg/ml ; 0.00871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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