6-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	2229039-45-4	MDL No. :	MFCD31807601
Formula :	C16H16N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANMQADUROYWADA-UHFFFAOYSA-N
M.W :	296.32	Pubchem ID :	137285011
Synonyms :	ZL0420	Chemical Name :	6-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-3,4-dihydroquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.55
TPSA :	100.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.143 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0369 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00176 mg/ml ; 0.00000594 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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

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