3-(1H-Imidazol-4-yl)acrylic acid

Introduction

CAS No. :	104-98-3	MDL No. :	MFCD00005203
Formula :	C6H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOIYMIARKYCTBW-OWOJBTEDSA-N
M.W :	138.12	Pubchem ID :	736715
Synonyms :		Chemical Name :	3-(1H-Imidazol-4-yl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.26
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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	14.9 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	14.2 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	29.5 mg/ml ; 0.214 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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