IMPPAT Phytochemical information: 
p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid

p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
Summary

SMILES: CCCCCCCNc1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O
InChI: InChI=1S/C19H26AsN3O3/c1-2-3-4-5-6-15-21-17-11-13-19(14-12-17)23-22-18-9-7-16(8-10-18)20(24,25)26/h7-14,21H,2-6,15H2,1H3,(H2,24,25,26)/b23-22+
InChIKey: WREWJGSZGFOFNS-GHVJWSGMSA-N
DeepSMILES: CCCCCCCNcccccc6))/N=N/cccccc6))[As]=O)O)O
Scaffold Graph/Node/Bond level: c1ccc(N=Nc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(NNC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCC2CCCCC2)CC1
Functional groups: cNC; c/N=N/c; c[As](=O)(O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azobenzenes
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
petersilienapiol
External chemical identifiers:
CID:CID_3027206
Chemical structure download


p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 419.36
Log P RDKit 4.05
Topological polar surface area (Å2) RDKit 94.28
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.37
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.307761


p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.37
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No