3,4,5-Trimethoxyphenylacetic acid

Introduction

CAS No. :	951-82-6	MDL No. :	MFCD00004336
Formula :	C11H14O5	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H2CH2COOH	InChI Key :	DDSJXCGGOXKGSJ-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	70372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.46
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.84 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	3.05 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.613 mg/ml ; 0.00271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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