4-Methyl-5-nitro-1H-indole

Introduction

CAS No. :	165250-69-1	MDL No. :	MFCD11035915
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XRJNLFAXLSBIDS-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	15453462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.09
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.286 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.119 mg/ml ; 0.000677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.157 mg/ml ; 0.000893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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