5-Chloro-7-nitro-1H-indole

Introduction

CAS No. :	1197181-29-5	MDL No. :	MFCD20923231
Formula :	C8H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNZMFDOFIZJRNY-UHFFFAOYSA-N
M.W :	196.59	Pubchem ID :	91885111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	52.13
TPSA :	61.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.161 mg/ml ; 0.000819 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0698 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.102 mg/ml ; 0.00052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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