3-Iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1000340-29-3	MDL No. :	MFCD09880117
Formula :	C8H7IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCFDOTPIOWJBQX-UHFFFAOYSA-N
M.W :	258.06	Pubchem ID :	24729556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.78
TPSA :	28.68 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0758 mg/ml ; 0.000294 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.645 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0144 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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