2-((4-Methoxybenzyl)amino)acetic acid

Introduction

CAS No. :	20839-78-5	MDL No. :	MFCD03450579
Formula :	C10H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QEOHOHDWOLGNLN-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	302090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.09
TPSA :	58.56 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) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	140.0 mg/ml ; 0.72 mol/l
Class :	Very soluble
Log S (Ali) :	0.69
Solubility :	962.0 mg/ml ; 4.93 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.336 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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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