2-Methoxy-5-nitropyrimidin-4-amine

Introduction

CAS No. :	304646-29-5	MDL No. :	MFCD00193906
Formula :	C5H6N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTYPCKIDOSPATQ-UHFFFAOYSA-N
M.W :	170.13	Pubchem ID :	3274991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.75
TPSA :	106.85 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	-0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.73 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.751 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	27.2 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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