Ethyl 4-ethynylbenzoate

Introduction

CAS No. :	10602-03-6	MDL No. :	MFCD00168821
Formula :	C11H10O2	Boiling Point :	-
Linear Structure Formula :	C2H5OOCC6H4CCH	InChI Key :	CKAGLAFXBLZHAS-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	15540683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.46
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.227 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.138 mg/ml ; 0.00079 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.192 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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