2,5-Dimethyl-1H-indole

Introduction

CAS No. :	1196-79-8	MDL No. :	MFCD00005621
Formula :	C10H11N	Boiling Point :	No data available
Linear Structure Formula :	NHC(CH3)CHCCHC(CH3)CHCHC	InChI Key :	ZFLFWZRPMDXJCW-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	70965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.23
TPSA :	15.79 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.111 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.231 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0134 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
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