3-Amino-3-(4-methoxyphenyl)propanoic acid

Introduction

CAS No. :	5678-45-5	MDL No. :	MFCD00187209
Formula :	C10H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NYTANCDDCQVQHG-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	585889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.99
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) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-1.43
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	122.0 mg/ml ; 0.627 mol/l
Class :	Very soluble
Log S (Ali) :	0.41
Solubility :	501.0 mg/ml ; 2.57 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.97 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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