1,3-Dibromo-5,5-dimethylimidazolidine-2,4-dione

Introduction

CAS No. :	77-48-5	MDL No. :	MFCD00003189
Formula :	C5H6Br2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRLDVERQJMEPIF-UHFFFAOYSA-N
M.W :	285.92	Pubchem ID :	6479
Synonyms :		Chemical Name :	1,3-Dibromo-5,5-dimethylimidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.22
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.803 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	3.21 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	6.81 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	5.1,6.1
Precautionary Statements:	P220-P273-P280-P301+P310-P305+P351+P338-P310	UN#:	3087
Hazard Statements:	H272-H301-H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

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