1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	548-73-2	MDL No. :	MFCD00083290
Formula :	C22H22FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	379.43	Pubchem ID :	-
Synonyms :	Dehydrobenzperidol;DHBP;Taylor Brand of Droperidol;Kern Brand of Droperidol;Janssen Brand of Droperidol;Properidol;Dridol;Inapsine;Droleptan;NSC 169874	Chemical Name :	1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.16
TPSA :	58.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0152 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.015 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000163 mg/ml ; 0.000000431 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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