3-(2-Methyl-1H-imidazol-1-yl)propanenitrile

Introduction

CAS No. :	23996-55-6	MDL No. :	MFCD00047049
Formula :	C7H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SESYNEDUKZDRJL-UHFFFAOYSA-N
M.W :	135.17	Pubchem ID :	90328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.82
TPSA :	41.61 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	15.5 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	46.2 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	2.95 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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