1,2,3,3-Tetramethyl-3H-indolium iodide

Introduction

CAS No. :	5418-63-3	MDL No. :	MFCD00013333
Formula :	C12H16IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCYIOKVZAATOEW-UHFFFAOYSA-M
M.W :	301.17	Pubchem ID :	79454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.02
TPSA :	3.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0341 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.501 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00912 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

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

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