Methyl 4-(1H-imidazol-1-yl)benzoate

Introduction

CAS No. :	101184-08-1	MDL No. :	MFCD00127080
Formula :	C11H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUBBZTZQWIGHFH-UHFFFAOYSA-N
M.W :	202.21	Pubchem ID :	2766374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.84
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.813 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.78 mg/ml ; 0.00881 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.198 mg/ml ; 0.000979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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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