32933-03-2|Ethyl 1-acetylcyclopropanecarboxylate

Introduction

CAS No. :	32933-03-2	MDL No. :	MFCD00480999
Formula :	C8H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DISZFIFAESWGBI-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	234183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.68
TPSA :	43.37 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	16.6 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	10.6 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	4.92 mg/ml ; 0.0315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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