trans-1-Aminocyclopentane-1,3-dicarboxylic acid

Introduction

CAS No. :	67684-64-4	MDL No. :	MFCD00153759
Formula :	C7H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	173.17	Pubchem ID :	-
Synonyms :	Trans-(±)-ACP;(±)-trans-ACPD	Chemical Name :	trans-1-Aminocyclopentane-1,3-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.94
TPSA :	100.62 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-3.17
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-2.84
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.22
Solubility :	2840.0 mg/ml ; 16.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.63
Solubility :	7310.0 mg/ml ; 42.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.59
Solubility :	672.0 mg/ml ; 3.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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