N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-2-naphthamide hydrochloride

Introduction

CAS No. :	314776-92-6	MDL No. :	MFCD04039996
Formula :	C26H32ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFWJGUZIZAPFMX-UHFFFAOYSA-N
M.W :	454.00	Pubchem ID :	3038494
Synonyms :	BP897;BP 897 hydrochloride	Chemical Name :	N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-2-naphthamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.35
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.6
TPSA :	44.81 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 :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00124 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.00102 mg/ml ; 0.00000224 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000429 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.77

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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