5,6-Diamino-4-hydroxy-2-mercaptopyrimidine

Introduction

CAS No. :	1004-76-8	MDL No. :	MFCD00040963
Formula :	C4H6N4OS	Boiling Point :	No data available
Linear Structure Formula :	S(C4N2H2)(O)(NH2)2	InChI Key :	QYSWOQHLIDKEOL-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	1201437
Synonyms :		Chemical Name :	5,6-Diamino-4-hydroxy-2-mercaptopyrimidine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.12
TPSA :	136.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.5 mg/ml ; 0.0916 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.41 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	55.1 mg/ml ; 0.348 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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