2,3,6-Trimethyl-1H-indol-5-amine

Introduction

CAS No. :	165614-76-6	MDL No. :	MFCD20693350
Formula :	C11H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTSBDBXXFBYWKA-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	12357115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.6
TPSA :	41.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.171 mg/ml ; 0.000983 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.165 mg/ml ; 0.000947 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0144 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	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