2,5-Diamino-4,6-dihydroxypyrimidine hydrochloride

Introduction

CAS No. :	56830-58-1	MDL No. :	MFCD00082893
Formula :	C4H7ClN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIVYOQGIZSPVFZ-UHFFFAOYSA-N
M.W :	178.58	Pubchem ID :	2733980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	41.85
TPSA :	118.28 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.6
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	8.81 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.95 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	310.0 mg/ml ; 1.74 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:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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