(E)-N-(2-(2-(1-(3-Bromophenyl)ethylidene)hydrazineyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethy

Introduction

CAS No. :	916170-19-9	MDL No. :	MFCD00327460
Formula :	C25H20BrN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	518.36	Pubchem ID :	-
Synonyms :		Chemical Name :	(E)-N-(2-(2-(1-(3-Bromophenyl)ethylidene)hydrazineyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.08
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.14
TPSA :	116.31 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 :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	3.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.00132 mg/ml ; 0.00000255 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000286 mg/ml ; 0.000000551 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.45
Solubility :	0.000000183 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.98

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine