2-(2-Azabicyclo[2.2.1]heptan-2-yl)acetic acid

Introduction

CAS No. :	933690-44-9	MDL No. :	MFCD09055404
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUDNITWWYBIYOX-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	44721397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.92
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-1.48
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	284.0 mg/ml ; 1.83 mol/l
Class :	Highly soluble
Log S (Ali) :	1.13
Solubility :	2110.0 mg/ml ; 13.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	103.0 mg/ml ; 0.662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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