5-Methoxypyrimidin-4-amine

Introduction

CAS No. :	695-86-3	MDL No. :	MFCD01646126
Formula :	C5H7N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SEEZTIHVTBTNSZ-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	817704
Synonyms :

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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	14.5 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	27.6 mg/ml ; 0.221 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 :	1.8

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

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