2,5,6-Trichloro-3-methylpyrimidin-4(3H)-one

Introduction

CAS No. :	1821308-45-5	MDL No. :	MFCD30470569
Formula :	C5H3Cl3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYISNYYGONBDTR-UHFFFAOYSA-N
M.W :	213.45	Pubchem ID :	118483215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.79
TPSA :	34.89 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.241 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.593 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.225 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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