Ethyl 4-nitro-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	5930-92-7	MDL No. :	MFCD00059927
Formula :	C7H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PEORWHVRWXGKMS-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	242169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.7
TPSA :	87.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.77 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.545 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.24 mg/ml ; 0.0339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅱ
GHS Pictogram:

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