2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine

Introduction

CAS No. :	3605-01-4	MDL No. :	MFCD00868264
Formula :	C16H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQDPVLVUJFGPGQ-UHFFFAOYSA-N
M.W :	298.34	Pubchem ID :	4850
Synonyms :	Trivastal;Trivastan;EU 4200;ET 495	Chemical Name :	2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.84
TPSA :	50.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.287 mg/ml ; 0.000962 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	1.03 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0238 mg/ml ; 0.0000796 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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