6-Methoxy-3-nitro-1H-pyrrolo[3,2-c]pyridine

Introduction

CAS No. :	1190320-20-7	MDL No. :	MFCD12963245
Formula :	C8H7N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQXSZIQXHRIKBA-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	74891224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.41
TPSA :	83.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.6 mg/ml ; 0.00831 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.668 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.729 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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