2-Iodo-5-methylpyridine

Introduction

CAS No. :	22282-62-8	MDL No. :	MFCD11656389
Formula :	C6H6IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XOODLNRDHSTOQJ-UHFFFAOYSA-N
M.W :	219.02	Pubchem ID :	11736116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.92
TPSA :	12.89 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.246 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	3.52 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0936 mg/ml ; 0.000428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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