3-Hydroxy-N'-(2,4,5-trihydroxybenzylidene)-2-naphthohydrazide

Introduction

CAS No. :	1256493-34-1	MDL No. :	MFCD23704787
Formula :	C18H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	338.31	Pubchem ID :	-
Synonyms :	Dyngo-4a	Chemical Name :	3-Hydroxy-N'-(2,4,5-trihydroxybenzylidene)-2-naphthohydrazide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	93.21
TPSA :	122.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0229 mg/ml ; 0.0000677 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00119 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.015 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	4.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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