5-Amino-6-methylpyrimidine-2,4-diol

Introduction

CAS No. :	6270-46-8	MDL No. :	MFCD00053572
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	C4N2H2O2(NH2)(CH3)	InChI Key :	FNSSATCDUXTALE-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	80453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	35.45
TPSA :	92.26 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	11.6 mg/ml ; 0.0825 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.1 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	44.1 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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