5-Nitroindole

Introduction

CAS No. :	6146-52-7	MDL No. :	MFCD00005673
Formula :	C8H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZFPSOBLQZPIAV-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	22523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.12
TPSA :	61.61 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.3 mg/ml ; 0.00801 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.29 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.12 mg/ml ; 0.000738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H341	Packing Group:	N/A
GHS Pictogram:

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