Ethyl 5-nitropyrimidine-2-carboxylate

Introduction

CAS No. :	1894988-20-5	MDL No. :	MFCD30475679
Formula :	C7H7N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJIMLVFVRUXVEG-UHFFFAOYSA-N
M.W :	197.15	Pubchem ID :	121272553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.94
TPSA :	97.9 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	30.3 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	15.3 mg/ml ; 0.0778 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.97 mg/ml ; 0.0303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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