2-((2-(4-Chlorophenoxy)-2-methylpropanoyl)oxy)ethyl nicotinate

Introduction

CAS No. :	31637-97-5	MDL No. :	MFCD00865727
Formula :	C18H18ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXRVYAFBUDSLJX-UHFFFAOYSA-N
M.W :	363.79	Pubchem ID :	65777
Synonyms :	Nicotinic Acid	Chemical Name :	2-((2-(4-Chlorophenoxy)-2-methylpropanoyl)oxy)ethyl nicotinate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.9
TPSA :	74.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0311 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00628 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000502 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.56

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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