7-Nitro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	6960-45-8	MDL No. :	MFCD00044720
Formula :	C9H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIUCOFQROHIAEO-UHFFFAOYSA-N
M.W :	206.15	Pubchem ID :	81409
Synonyms :	DNA Base Excision Repair Pathway Inhibitor;NSC 69877;7-Nitroindole-2-Carboxylic Acid	Chemical Name :	7-Nitro-1H-indole-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.08
TPSA :	98.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.614 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0759 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.86 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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