5-Nitro-1H-imidazole-4-carbaldehyde

Introduction

CAS No. :	81246-34-6	MDL No. :	MFCD09743898
Formula :	C4H3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVGCOWLYQUZAIM-UHFFFAOYSA-N
M.W :	141.08	Pubchem ID :	135577452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.8
TPSA :	91.57 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.29
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	15.3 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.51 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	40.8 mg/ml ; 0.289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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