3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid

Introduction

CAS No. :	34841-09-3	MDL No. :	MFCD00735172
Formula :	C11H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGCXSFRGPCUBPW-UHFFFAOYSA-N
M.W :	225.24	Pubchem ID :	597182
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 :	2.0
Molar Refractivity :	58.49
TPSA :	81.78 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) :	-9.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-2.44
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	508.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (Ali) :	1.26
Solubility :	4130.0 mg/ml ; 18.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.67 mg/ml ; 0.00743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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