2,6-Diamino-4-(piperidin-1-yl)pyrimidine 1-oxide

Introduction

CAS No. :	38304-91-5	MDL No. :	MFCD00063409
Formula :	C9H15N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIMGGGWCDYVHOY-UHFFFAOYSA-N
M.W :	209.25	Pubchem ID :	4201
Synonyms :	U10858;Loniten;Minoxidil, Loniten, Rogaine, U 10858	Chemical Name :	2,6-Diamino-4-(piperidin-1-yl)pyrimidine 1-oxide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.66
TPSA :	93.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.49 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.328 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	113.0 mg/ml ; 0.538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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