1-Decyl-1H-imidazole

Introduction

CAS No. :	33529-02-1	MDL No. :	MFCD19011534
Formula :	C13H24N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PEPIOVUNFZBCIB-UHFFFAOYSA-N
M.W :	208.34	Pubchem ID :	93164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.77
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.75
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) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0538 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.00596 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00746 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.94

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

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