623-47-2|Ethyl propiolate

Introduction

CAS No. :	623-47-2	MDL No. :	MFCD00009184
Formula :	C5H6O2	Boiling Point :	No data available
Linear Structure Formula :	C2H5OC(O)C2H	InChI Key :	FMVJYQGSRWVMQV-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	12182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.6
TPSA :	26.3 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	11.8 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	7.8 mg/ml ; 0.0795 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	42.7 mg/ml ; 0.436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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