2-Amino-5-nitropyrimidine

Introduction

CAS No. :	3073-77-6	MDL No. :	MFCD00006103
Formula :	C4H4N4O2	Boiling Point :	No data available
Linear Structure Formula :	C4H2N2(NH2)NO2	InChI Key :	SSHFCFRJYJIJDV-UHFFFAOYSA-N
M.W :	140.10	Pubchem ID :	76490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.26
TPSA :	97.62 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-1.75
Log Po/w (SILICOS-IT) :	-1.77
Consensus Log Po/w :	-0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	18.3 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.54 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	31.5 mg/ml ; 0.225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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