(S)-2-Amino-2-cyclobutylacetic acid

Introduction

CAS No. :	49607-08-1	MDL No. :	MFCD08436202
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZENWFNLDOYYFB-YFKPBYRVSA-N
M.W :	129.16	Pubchem ID :	29945860
Synonyms :		Chemical Name :	(S)-2-Amino-2-cyclobutylacetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.32
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) :	-8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-1.98
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	-0.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.74
Solubility :	708.0 mg/ml ; 5.48 mol/l
Class :	Highly soluble
Log S (Ali) :	1.17
Solubility :	1930.0 mg/ml ; 14.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.22
Solubility :	213.0 mg/ml ; 1.65 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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