1-Hexylimidazole

Introduction

CAS No. :	33529-01-0	MDL No. :	MFCD07636719
Formula :	C9H16N2	Boiling Point :	-
Linear Structure Formula :	C3H3N2(CH2)5CH3	InChI Key :	KGWVFQAPOGAVRF-UHFFFAOYSA-N
M.W :	152.24	Pubchem ID :	3015660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.52
TPSA :	17.82 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.903 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.778 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.24 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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