2-Oxo-2-(3,4,5-trimethoxyphenyl)acetic acid

Introduction

CAS No. :	88755-16-2	MDL No. :	MFCD03844682
Formula :	C11H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LADJHQSUVNTXES-UHFFFAOYSA-N
M.W :	240.21	Pubchem ID :	11128397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.88
TPSA :	82.06 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.18 mg/ml ; 0.00909 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.66 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.86 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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