Methyl 2-ethynylbenzoate

Introduction

CAS No. :	33577-99-0	MDL No. :	MFCD12547057
Formula :	C10H8O2	Boiling Point :	No data available
Linear Structure Formula :	HCCC6H4C(O)OCH3	InChI Key :	LBMDZNOARBBHHG-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	373287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.66
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.3 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.235 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.457 mg/ml ; 0.00285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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