627-09-8 Propargylacetate

Introduction

CAS No. :	627-09-8	MDL No. :	MFCD00041601
Formula :	C5H6O2	Boiling Point :	-
Linear Structure Formula :	CHCCH2OC(O)CH3	InChI Key :	RIZZXCJMFIGMON-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	69388
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	33.9 mg/ml ; 0.346 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	44.6 mg/ml ; 0.455 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P310-P302+P352-P303+P361+P353-P304+P340-P312-P321-P322-P330-P363-P370+P378-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H225-H301-H312-H332	Packing Group:	Ⅲ
GHS Pictogram:

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