3-Indoleethanol

Introduction

CAS No. :	526-55-6	MDL No. :	MFCD00005659
Formula :	C10H11NO	Boiling Point :	-
Linear Structure Formula :	C6H4C2H2NCH2CH2OH	InChI Key :	MBBOMCVGYCRMEA-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	10685
Synonyms :	Indole-3-ethanol;IEA;NSC 3884	Chemical Name :	3-Indoleethanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.23
TPSA :	36.02 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.19 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	8.01 mg/ml ; 0.0497 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0502 mg/ml ; 0.000311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	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