69125-10-6 6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione

Introduction

CAS No. :	69125-10-6	MDL No. :	MFCD17392594
Formula :	C3H2ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDHNHFNGJCKAIZ-UHFFFAOYSA-N
M.W :	147.52	Pubchem ID :	118372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.49
TPSA :	78.61 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.8 mg/ml ; 0.0461 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.63 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.01 mg/ml ; 0.0204 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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