Ethyl 2-(acetoxymethyl)nicotinate

Introduction

CAS No. :	31181-70-1	MDL No. :	MFCD25962160
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJPQSDWNTJHWAV-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	12208187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.19
TPSA :	65.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	5.49 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.91 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.226 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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