Methyl 2-amino-5-ethoxy-4-methoxybenzoate

Introduction

CAS No. :	214470-85-6	MDL No. :	MFCD17168901
Formula :	C11H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDUDCBNHFCERIU-UHFFFAOYSA-N
M.W :	225.24	Pubchem ID :	10585283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.92
TPSA :	70.78 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.871 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.196 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.371 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine