1-Dodecyl-1H-imidazole

Introduction

CAS No. :	4303-67-7	MDL No. :	MFCD00278859
Formula :	C15H28N2	Boiling Point :	-
Linear Structure Formula :	C3H3N2((CH2)11CH3)	InChI Key :	JMTFLSQHQSFNTE-UHFFFAOYSA-N
M.W :	236.40	Pubchem ID :	78002
Synonyms :	N-Dodecylimidazole	Chemical Name :	1-Dodecyl-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.37
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) :	-3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0124 mg/ml ; 0.0000523 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000513 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00131 mg/ml ; 0.00000555 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.15

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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