N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide

Introduction

CAS No. :	95635-55-5	MDL No. :	MFCD00864690
Formula :	C24H33N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKLMZUWKNUAPSZ-UHFFFAOYSA-N
M.W :	427.54	Pubchem ID :	56959
Synonyms :	CVT 303;RS 43285-003	Chemical Name :	N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.51
TPSA :	74.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0622 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0487 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000509 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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