Methyl 3-(4-Ethynylphenyl)propanoate

Introduction

CAS No. :	1068471-18-0	MDL No. :	MFCD26398532
Formula :	C12H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEQLLXBBEQSUNW-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	25150216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.05
TPSA :	26.3 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.6

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 :	0.394 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.319 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0807 mg/ml ; 0.000429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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