Ethyl 4-aminobenzoate

Introduction

CAS No. :	94-09-7	MDL No. :	MFCD00007892
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	(C2H5O2C)C6H4NH2	InChI Key :	BLFLLBZGZJTVJG-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	2337
Synonyms :	Ethyl 4-Aminobenzoate;NSC 41531;NSC 4688;H-4-Abz-OEt	Chemical Name :	Ethyl 4-aminobenzoate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.93
TPSA :	52.32 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.02 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.434 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.509 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P312-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H302-H317-H402	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