Ethyl 1-methylcyclopropanecarboxylate

Introduction

CAS No. :	71441-76-4	MDL No. :	MFCD00001284
Formula :	C7H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZPYNZLFBUQGCZ-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	544234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.67
TPSA :	26.3 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	7.11 mg/ml ; 0.0555 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	4.52 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.8 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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