1-((4-Nitrophenyl)diazenyl)naphthalen-2-ol

Introduction

CAS No. :	6410-10-2	MDL No. :	MFCD00003908
Formula :	C16H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOTPFVNWMLFMFW-UHFFFAOYSA-N
M.W :	293.28	Pubchem ID :	22917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.41
TPSA :	90.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00942 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000795 mg/ml ; 0.00000271 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.000962 mg/ml ; 0.00000328 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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

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