6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	171178-47-5	MDL No. :	MFCD11044635
Formula :	C7H4ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBPUOYYUBFLNML-UHFFFAOYSA-N
M.W :	181.58	Pubchem ID :	135480525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.17
TPSA :	58.64 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.99 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.14 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0604 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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