(1S,4R)-4-Aminocyclopent-2-enecarboxylic acid

Introduction

CAS No. :	134234-04-1	MDL No. :	MFCD00211286
Formula :	C6H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTCHZFWYUPZZKL-UHNVWZDZSA-N
M.W :	127.14	Pubchem ID :	10034643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.85
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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-2.67
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.12
Solubility :	1680.0 mg/ml ; 13.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.89
Solubility :	9860.0 mg/ml ; 77.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.69
Solubility :	618.0 mg/ml ; 4.86 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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