1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one

Introduction

CAS No. :	153587-01-0	MDL No. :	MFCD00928190
Formula :	C15H8F6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLFMCMWKHSDUCT-UHFFFAOYSA-N
M.W :	362.23	Pubchem ID :	4552
Synonyms :		Chemical Name :	1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.92
TPSA :	58.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	4.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00765 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00849 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000792 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

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

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