1,3,5-Tribromo-1,3,5-triazinane-2,4,6-trione

Introduction

CAS No. :	17497-85-7	MDL No. :	MFCD21604032
Formula :	C3Br3N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZKWDCFPLNQTHSH-UHFFFAOYSA-N
M.W :	365.76	Pubchem ID :	9863943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.2
TPSA :	66.0 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0976 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.661 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	34.0 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Danger	Class:	5.1,8
Precautionary Statements:	P210-P220-P260-P264-P270-P273-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P391-P405-P501	UN#:	3085
Hazard Statements:	H272-H302-H314-H410	Packing Group:	Ⅲ
GHS Pictogram:

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