(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid

Introduction

CAS No. :	82571-53-7	MDL No. :	MFCD00868231
Formula :	C13H12N2O2	Boiling Point :	-
Linear Structure Formula :	C3H3N2CH2C6H4CHCHCOOH	InChI Key :	SHZKQBHERIJWAO-AATRIKPKSA-N
M.W :	228.25	Pubchem ID :	5282440
Synonyms :	OKY-046	Chemical Name :	(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.65
TPSA :	55.12 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.816 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.1 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.359 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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