3-Nitro-1H-pyrrole

Introduction

CAS No. :	5930-94-9	MDL No. :	MFCD00059714
Formula :	C4H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOJNBPNACKZWAI-UHFFFAOYSA-N
M.W :	112.09	Pubchem ID :	145813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.61
TPSA :	61.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	6.0 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	4.41 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	13.2 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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