5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione

Introduction

CAS No. :	63612-50-0	MDL No. :	MFCD00864670
Formula :	C12H10F3N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWXYUMMDTVBTOU-UHFFFAOYSA-N
M.W :	317.22	Pubchem ID :	4493
Synonyms :	RU 23908;Nilandron;NILANDRON 55dimethyl34nitro3(trifluoromethyl)phenyl24imidazolidinedione	Chemical Name :	5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.26
TPSA :	95.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.27 mg/ml ; 0.00085 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.075 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.125 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P301+P310+P330	UN#:	2811
Hazard Statements:	H301-H360	Packing Group:	Ⅲ
GHS Pictogram:

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