16632-21-6 5-Nitro-6-methyluracil

Introduction

CAS No. :	16632-21-6	MDL No. :	MFCD00047362
Formula :	C5H5N3O4	Boiling Point :	-
Linear Structure Formula :	C4N2CH3NO2H2O2	InChI Key :	LIVYMRJSNFHYEN-UHFFFAOYSA-N
M.W :	171.11	Pubchem ID :	85523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.47
TPSA :	111.54 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	-0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	24.1 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	8.33 mg/ml ; 0.0487 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	10.1 mg/ml ; 0.0589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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