1-(4-(6-Methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenyl)piperazine

Introduction

CAS No. :	1627503-67-6	MDL No. :	MFCD28168043
Formula :	C25H29N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHUXVRVMMYAXKN-UHFFFAOYSA-N
M.W :	419.52	Pubchem ID :	91754554
Synonyms :		Chemical Name :	1-(4-(6-Methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenyl)piperazine

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.91
TPSA :	55.85 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00498 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00728 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.23
Solubility :	0.00000246 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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