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

Introduction

CAS No. :	154992-24-2	MDL No. :	MFCD00925776
Formula :	C17H18F3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARBYGDBJECGMGA-UHFFFAOYSA-N
M.W :	369.34	Pubchem ID :	132981
Synonyms :	HMR-3841;PSK-3841	Chemical Name :	4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-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 :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.64
TPSA :	84.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.219 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.115 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0145 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine