4891-38-7 Methyl Phenylpropiolate

Introduction

CAS No. :	4891-38-7	MDL No. :	MFCD00041685
Formula :	C10H8O2	Boiling Point :	-
Linear Structure Formula :	C6H5CCC(O)OCH3	InChI Key :	JFGWPXKGINUNDH-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	138378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.28
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.05
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) :	-2.63
Solubility :	0.375 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.438 mg/ml ; 0.00274 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 :	2.62

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

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