1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol

Introduction

CAS No. :	147591-46-6	MDL No. :	MFCD00593367
Formula :	C16H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVZNWYXIOADGSW-UHFFFAOYSA-N
M.W :	298.29	Pubchem ID :	791637
Synonyms :		Chemical Name :	1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.58
TPSA :	80.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0188 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00405 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0155 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine