22766-68-3|Ethyl quinuclidine-4-carboxylate

Introduction

CAS No. :	22766-68-3	MDL No. :	MFCD19686937
Formula :	C10H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMXIVBVOFFBDEB-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	573424
Synonyms :		Chemical Name :	Ethyl quinuclidine-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.79
TPSA :	29.54 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.93 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	13.4 mg/ml ; 0.073 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.35 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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