6-Nitro-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	22246-16-8	MDL No. :	MFCD00559317
Formula :	C9H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQMSVHWAVMTBHK-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	5111749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.36
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.84 mg/ml ; 0.00956 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.881 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.539 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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