N'-((2-Hydroxynaphthalen-1-yl)methylene)isonicotinohydrazide

Introduction

CAS No. :	796-42-9	MDL No. :	MFCD00033110
Formula :	C17H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	291.30	Pubchem ID :	-
Synonyms :	NSC51355;NCI 51355	Chemical Name :	N'-((2-Hydroxynaphthalen-1-yl)methylene)isonicotinohydrazide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.93
TPSA :	74.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0318 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00966 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000544 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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