2-Cyclopropyl-2-oxoacetic acid

Introduction

CAS No. :	13885-13-7	MDL No. :	MFCD12024468
Formula :	C5H6O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCSYJVAKMPOJIB-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	12211938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.01
TPSA :	54.37 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	36.3 mg/ml ; 0.318 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	17.0 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.26
Solubility :	205.0 mg/ml ; 1.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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