2-[4-(6-Amino-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanol

Introduction

CAS No. :	914347-48-1	MDL No. :	MFCD08275728
Formula :	C11H19N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTWUJVVJDKVQBS-UHFFFAOYSA-N
M.W :	237.30	Pubchem ID :	29942170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.63
TPSA :	78.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-1.27
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	12.6 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	21.9 mg/ml ; 0.0925 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.69 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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