1-((tert-Butoxycarbonyl)amino)cyclopent-3-enecarboxylic acid

Introduction

CAS No. :	213316-20-2	MDL No. :	MFCD02683161
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAUHKCBBMAAOMD-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	10585395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.73
TPSA :	75.63 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.98 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-2.73
Solubility :	0.426 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	17.2 mg/ml ; 0.0757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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

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