1-Aminocyclopentanecarboxylic acid

Introduction

CAS No. :	52-52-8	MDL No. :	MFCD00001381
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NILQLFBWTXNUOE-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	2901
Synonyms :		Chemical Name :	1-Aminocyclopentanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.36
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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-2.58
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	-0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.05
Solubility :	1450.0 mg/ml ; 11.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.8
Solubility :	8080.0 mg/ml ; 62.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	75.5 mg/ml ; 0.585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P262-P280-P301+P310-P304+P340-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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