2-Cyclobutylacetic acid

Introduction

CAS No. :	6540-33-6	MDL No. :	MFCD06411067
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQRMJJJRCOMBKG-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	1516411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.61
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	5.92 mg/ml ; 0.0519 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	1.95 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	37.8 mg/ml ; 0.331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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