Cyclopropylacetic acid

Introduction

CAS No. :	5239-82-7	MDL No. :	MFCD00041544
Formula :	C5H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVVDRQDTODKIJD-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	138440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.81
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	13.9 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	6.23 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	66.3 mg/ml ; 0.662 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3265
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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