1,3-Dimethyl-1H-indole

Introduction

CAS No. :	875-30-9	MDL No. :	MFCD00030239
Formula :	C10H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NAPPMSNSLWACIV-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	70130
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 :	0.0
Molar Refractivity :	48.17
TPSA :	4.93 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.21 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.12 mg/ml ; 0.00769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.0897 mg/ml ; 0.000618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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