2-(Cyclobutanecarboxamido)-2-methylpropanoic acid

Introduction

CAS No. :	1219960-66-3	MDL No. :	MFCD13559827
Formula :	C9H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWSSMKIHNJENMC-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	20132023
Synonyms :		Chemical Name :	2-(Cyclobutanecarboxamido)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.07
TPSA :	66.4 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	12.3 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.76 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	20.4 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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