5,6-Diamino-1-methyluracil

Introduction

CAS No. :	6972-82-3	MDL No. :	MFCD00091924
Formula :	C5H8N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSIJQVXIJHUQPJ-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	157184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.39
TPSA :	106.9 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) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-1.75
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	73.1 mg/ml ; 0.468 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	70.8 mg/ml ; 0.454 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	78.8 mg/ml ; 0.505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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