6-Methyl-1H-indole

Introduction

CAS No. :	3420-02-8	MDL No. :	MFCD00005682
Formula :	C9H9N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONYNOPPOVKYGRS-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	137928
Synonyms :	6-Methylindole

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.26
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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0509 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0616 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0305 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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