2-Vinylterephthalic acid

Introduction

CAS No. :	216431-29-7	MDL No. :	MFCD20641979
Formula :	C10H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFCMNKJCKDXHHO-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	21087698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.45
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.07 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.224 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.89 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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