4-((tert-Butoxycarbonyl)amino)bicyclo[2.2.2]octane-1-carboxylic acid

Introduction

CAS No. :	863304-76-1	MDL No. :	MFCD09835292
Formula :	C14H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIRWVWMHESZXMT-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	23150738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.25
TPSA :	75.63 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.2 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.229 mg/ml ; 0.000852 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	1.07 mg/ml ; 0.00397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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