2-Chloro-7-nitro-1H-indole

Introduction

CAS No. :	25369-35-1	MDL No. :	MFCD21337335
Formula :	C8H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYBUPTYYZSEHLA-UHFFFAOYSA-N
M.W :	196.59	Pubchem ID :	18612552
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.0998 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0317 mg/ml ; 0.000161 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 :	2.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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