7-Methyl-1H-indole

Introduction

CAS No. :	933-67-5	MDL No. :	MFCD00005684
Formula :	C9H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGWPHCDTOLQQEP-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	70275
Synonyms :		Chemical Name :	7-Methyl-1H-indole

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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.31

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 :	0.191 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.542 mg/ml ; 0.00413 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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