4-(3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	155180-53-3	MDL No. :	MFCD00925775
Formula :	C17H18F3N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIDNKDVRTLFETI-UHFFFAOYSA-N
M.W :	385.40	Pubchem ID :	197655
Synonyms :		Chemical Name :	4-(3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.84
TPSA :	99.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.076 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.0138 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00979 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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