3-Iodo-7-methoxy-1H-pyrrolo[3,2-b]pyridine

Introduction

CAS No. :	1190318-85-4	MDL No. :	MFCD12963141
Formula :	C8H7IN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXBWVCFNVDMWGE-UHFFFAOYSA-N
M.W :	274.06	Pubchem ID :	53412718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	37.91 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.221 mg/ml ; 0.000807 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	2.17 mg/ml ; 0.00792 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0282 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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