1841081-72-8 1-(2-Ethoxyethyl)-2-(piperidin-4-yl)-1H-benzo[d]imidazole hydrochloride

Introduction

CAS No. :	1841081-72-8	MDL No. :	MFCD29044890
Formula :	C16H24ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOWRIDDXDCHTLL-UHFFFAOYSA-N
M.W :	309.83	Pubchem ID :	92042984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.26
TPSA :	39.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.139 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.304 mg/ml ; 0.000983 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00716 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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