2-Imidazolecarboxylic acid

Introduction

CAS No. :	16042-25-4	MDL No. :	MFCD00270816
Formula :	C4H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYWMCFOWDYFYLV-UHFFFAOYSA-N
M.W :	112.09	Pubchem ID :	574321
Synonyms :		Chemical Name :	2-Imidazolecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.55
TPSA :	65.98 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	14.7 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	15.7 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	31.7 mg/ml ; 0.282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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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