115666-47-2|6-Iodo-1H-indole

Introduction

CAS No. :	115666-47-2	MDL No. :	MFCD09880048
Formula :	C8H6IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYFYWUXBZHYQRM-UHFFFAOYSA-N
M.W :	243.04	Pubchem ID :	10999215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.02
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0127 mg/ml ; 0.0000524 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.62
Solubility :	0.0585 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.014 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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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