Methyl 3-(4-methoxyphenyl)propiolate

Introduction

CAS No. :	7515-17-5	MDL No. :	MFCD13191991
Formula :	C11H10O3	Boiling Point :	-
Linear Structure Formula :	C6H5C2CO2CH3OCH2	InChI Key :	MIWQTCPRUGGBLM-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	11458169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.77
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.399 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.358 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.391 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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