16233-51-5|1H-Thieno[3,2-d]pyrimidine-2,4-dione

Introduction

CAS No. :	16233-51-5	MDL No. :	MFCD09909655
Formula :	C6H4N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAFVXBQPQCSSLI-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	7059273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.07
TPSA :	93.96 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.8 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.68 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.662 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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