2,4-Dichlorofuro[3,4-d]pyrimidin-7(5H)-one

Introduction

CAS No. :	15783-48-9	MDL No. :	MFCD18072502
Formula :	C6H2Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOUKNUDUMXLPNO-UHFFFAOYSA-N
M.W :	205.00	Pubchem ID :	23125097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.38
TPSA :	52.08 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.443 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.52 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.174 mg/ml ; 0.000849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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