2-Methoxypyrimidin-4-amine

Introduction

CAS No. :	3289-47-2	MDL No. :	MFCD00128201
Formula :	C5H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHYLZDVDOQLEAQ-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	160679
Synonyms :	2-O-Methylcytosine	Chemical Name :	2-Methoxypyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.93
TPSA :	61.03 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	8.98 mg/ml ; 0.0718 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	12.5 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.24 mg/ml ; 0.0419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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