2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid

Introduction

CAS No. :	20448-79-7	MDL No. :	MFCD00167580
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPUVBVXDFRDIPT-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	115288
Synonyms :	2-Amino-2-norbornanecarboxylic acid;LAT1-IN-1	Chemical Name :	2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.86
TPSA :	63.32 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) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.44
Solubility :	429.0 mg/ml ; 2.77 mol/l
Class :	Highly soluble
Log S (Ali) :	1.06
Solubility :	1780.0 mg/ml ; 11.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	70.0 mg/ml ; 0.451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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