1H-Imidazole-2-carbaldehyde

Introduction

CAS No. :	10111-08-7	MDL No. :	MFCD00003544
Formula :	C4H4N2O	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)CHO	InChI Key :	XYHKNCXZYYTLRG-UHFFFAOYSA-N
M.W :	96.09	Pubchem ID :	24955
Synonyms :	2-Formylimidazole

Physicochemical Properties

Num. heavy atoms :	7
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 :	23.98
TPSA :	45.75 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	14.9 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	41.3 mg/ml ; 0.43 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	7.69 mg/ml ; 0.08 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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