86718-07-2 Ethyl 4-(1-Imidazolyl)benzoate

Introduction

CAS No. :	86718-07-2	MDL No. :	MFCD03425368
Formula :	C12H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	C2H5OC(O)C6H4N2C3H3	InChI Key :	JXZSKUXJSZZMON-UHFFFAOYSA-N
M.W :	216.24	Pubchem ID :	13423940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.65
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.523 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.787 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0832 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine