1-Methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1135437-92-1	MDL No. :	MFCD19690176
Formula :	C8H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIMUASCYJUQGSD-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	59712843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.82
TPSA :	63.64 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.5 mg/ml ; 0.00848 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.7 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.5 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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