589-16-2 4-Ethylaniline

Introduction

CAS No. :	589-16-2	MDL No. :	MFCD00007921
Formula :	C8H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRXZRAXKKNUKRF-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	11504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.62
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.676 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	0.895 mg/ml ; 0.00739 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.2 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P260-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P314-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301+H311+H331-H373-H402	Packing Group:	Ⅲ
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