922-67-8|Methyl propiolate

Introduction

CAS No. :	922-67-8	MDL No. :	MFCD00008572
Formula :	C4H4O2	Boiling Point :	-
Linear Structure Formula :	CHCC(O)OCH3	InChI Key :	IMAKHNTVDGLIRY-UHFFFAOYSA-N
M.W :	84.07	Pubchem ID :	13536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.79
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	17.8 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	15.8 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.07
Solubility :	99.0 mg/ml ; 1.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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