1-(2-(4-(3-(Trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one hydro

Introduction

CAS No. :	147359-76-0	MDL No. :	MFCD29058559
Formula :	C20H22ClF3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGAGFLQFMFCIHZ-UHFFFAOYSA-N
M.W :	426.86	Pubchem ID :	9845393
Synonyms :	BIMT-17 hydrochloride;BIMT-17BS hydrochloride	Chemical Name :	1-(2-(4-(3-(Trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.38
TPSA :	44.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.1
Solubility :	0.00341 mg/ml ; 0.000008 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00864 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000516 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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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