2-((4-Acetylphenyl)diazenyl)-2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetamide

Introduction

CAS No. :	331001-62-8	MDL No. :	MFCD00354369
Formula :	C21H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	362.43	Pubchem ID :	-
Synonyms :		Chemical Name :	2-((4-Acetylphenyl)diazenyl)-2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.37
TPSA :	96.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0207 mg/ml ; 0.0000571 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00337 mg/ml ; 0.0000093 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.0000991 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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