5-Nitro-1H-indole-3-carbonitrile

Introduction

CAS No. :	7147-14-0	MDL No. :	MFCD02090219
Formula :	C9H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKLPDARNWZLNPV-UHFFFAOYSA-N
M.W :	187.15	Pubchem ID :	247543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.84
TPSA :	85.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.715 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.185 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.331 mg/ml ; 0.00177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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