Ethyl cyclopropanecarboxylate

Introduction

CAS No. :	4606-07-9	MDL No. :	MFCD00001282
Formula :	C6H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDDOSDVZPSGLFZ-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	78351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.13
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) :	-9.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-3.25
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.7
Solubility :	5690.0 mg/ml ; 49.9 mol/l
Class :	Highly soluble
Log S (Ali) :	3.27
Solubility :	212000.0 mg/ml ; 1860.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	14.3 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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