6-Nitroindolin-2-one

Introduction

CAS No. :	474799-41-2	MDL No. :	MFCD09835636
Formula :	C8H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYCVARGVMCGNMC-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	17960994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.56
TPSA :	74.92 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.55 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.26 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.961 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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