1-Octyl-1H-imidazole

Introduction

CAS No. :	21252-69-7	MDL No. :	MFCD00467256
Formula :	C11H20N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLMZKZJCMDOKFE-UHFFFAOYSA-N
M.W :	180.29	Pubchem ID :	161351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.73
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.14
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.228 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0698 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0424 mg/ml ; 0.000235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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