4,6-Dihydroxy-5-nitropyrimdine

Introduction

CAS No. :	2164-83-2	MDL No. :	MFCD00006110
Formula :	C4H3N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABTLZAVJDRUDNG-UHFFFAOYSA-N
M.W :	157.08	Pubchem ID :	75105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.9
TPSA :	112.06 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-1.96
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.28 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-3.04
Solubility :	0.145 mg/ml ; 0.000921 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.13
Solubility :	211.0 mg/ml ; 1.35 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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