4-Aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride

Introduction

CAS No. :	854214-59-8	MDL No. :	MFCD09839321
Formula :	C9H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAOQSIKNWCSTTO-UHFFFAOYSA-N
M.W :	205.68	Pubchem ID :	70700676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.37
TPSA :	63.32 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) :	-8.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	114.0 mg/ml ; 0.555 mol/l
Class :	Very soluble
Log S (Ali) :	0.43
Solubility :	549.0 mg/ml ; 2.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	17.0 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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

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