112809-54-8 4-((1H-Imidazol-1-yl)methyl)benzonitrile

Introduction

CAS No. :	112809-54-8	MDL No. :	MFCD08060525
Formula :	C11H9N3	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)CH2C6H4CN	InChI Key :	LUSFCTSUDCCYLQ-UHFFFAOYSA-N
M.W :	183.21	Pubchem ID :	1236449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.69
TPSA :	41.61 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.01 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	2.94 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.07 mg/ml ; 0.000382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P304+P340-P310-P302+P352-P280-P305+P351+P338-P260	UN#:	2923
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅲ
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