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

Introduction

CAS No. :	118-52-5	MDL No. :	MFCD00003190
Formula :	C5H6Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEQGZUUPPQEDPF-UHFFFAOYSA-N
M.W :	197.02	Pubchem ID :	8360
Synonyms :		Chemical Name :	1,3-Dichloro-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 :	48.08
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.43
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) :	-1.79
Solubility :	3.22 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.98 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	13.6 mg/ml ; 0.0692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	5.1,8
Precautionary Statements:	P501-P273-P260-P270-P220-P210-P221-P271-P264-P280-P370+P378-P391-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405	UN#:	3085
Hazard Statements:	H302-H314-H335-H410-H272	Packing Group:	Ⅱ
GHS Pictogram:

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