Thieno[2,3-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	14080-50-3	MDL No. :	MFCD00706456
Formula :	C6H4N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEDVKUHCDPPWNR-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	2808547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.24
TPSA :	73.99 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	1.9 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.14 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.496 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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