2,6-Diaminopyrimidin-4-ol

Introduction

CAS No. :	100643-27-4	MDL No. :	MFCD00006098
Formula :	C4H6N4O	Boiling Point :	No data available
Linear Structure Formula :	HNC(NH2)NC(NH2)CHCO	InChI Key :	SWELIMKTDYHAOY-UHFFFAOYSA-N
M.W :	126.12	Pubchem ID :	135408763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	32.86
TPSA :	98.05 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	20.3 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	10.5 mg/ml ; 0.083 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.32
Solubility :	60.6 mg/ml ; 0.481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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