N'-(3,5-Dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide

Introduction

CAS No. :	328541-79-3	MDL No. :	MFCD01532954
Formula :	C19H15Br2N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMBDLOATEPYBSI-NUGSKGIGSA-N
M.W :	493.15	Pubchem ID :	135476586
Synonyms :	CFTR Inhibitor II;Cystic Fibrosis Transmembrane Conductance Regulator Inhibitor II	Chemical Name :	N'-(3,5-Dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	113.49
TPSA :	93.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000528 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.52
Solubility :	0.00015 mg/ml ; 0.000000305 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000148 mg/ml ; 0.0000000299 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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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