Ethyl 4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-2-carboxylate

Introduction

CAS No. :	319442-19-8	MDL No. :	MFCD21608026
Formula :	C9H8N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZMHHCYVZKHGQJ-UHFFFAOYSA-N
M.W :	224.24	Pubchem ID :	135585885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.33
TPSA :	100.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.04 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.191 mg/ml ; 0.000854 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.227 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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