3-(1-(Cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide

Introduction

CAS No. :	1233855-46-3	MDL No. :	MFCD30532661
Formula :	C16H20N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOWVMJFBDGWVML-UHFFFAOYSA-N
M.W :	300.36	Pubchem ID :	46831476
Synonyms :		Chemical Name :	3-(1-(Cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.11
TPSA :	63.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.698 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.7 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.67 mg/ml ; 0.00556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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