2-Amino-2-(2-methoxyphenyl)acetic acid

Introduction

CAS No. :	271583-17-6	MDL No. :	MFCD02662408
Formula :	C9H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQSACLYOIBPCJU-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	2772349
Synonyms :		Chemical Name :	2-Amino-2-(2-methoxyphenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.19
TPSA :	72.55 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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	174.0 mg/ml ; 0.962 mol/l
Class :	Very soluble
Log S (Ali) :	0.72
Solubility :	952.0 mg/ml ; 5.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.68 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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