Ethyl 7-nitro-2-phenyl-1H-indole-5-carboxylate

Introduction

CAS No. :	1120334-30-6	MDL No. :	MFCD31652813
Formula :	C17H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDSJBFGCCFUSDK-UHFFFAOYSA-N
M.W :	310.30	Pubchem ID :	68474038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.64
TPSA :	87.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0161 mg/ml ; 0.0000518 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00156 mg/ml ; 0.00000502 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000701 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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