1-Methyl-1H-indole-6-carbonitrile

Introduction

CAS No. :	20996-87-6	MDL No. :	MFCD08690254
Formula :	C10H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FOGAAHLMYPQCJG-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	15384493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.91
TPSA :	28.72 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.196 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.322 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.189 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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