2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile

Introduction

CAS No. :	23996-25-0	MDL No. :	MFCD00051492
Formula :	C9H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIDDPPKZYZTEGS-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	90327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.59
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.04 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	7.67 mg/ml ; 0.047 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.547 mg/ml ; 0.00335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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