IMPPAT Phytochemical information: 
Salvadourea

Salvadourea
Summary

SMILES: COc1cccc(c1)CNC(=O)NCc1cccc(c1)OC
InChI: InChI=1S/C17H20N2O3/c1-21-15-7-3-5-13(9-15)11-18-17(20)19-12-14-6-4-8-16(10-14)22-2/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
InChIKey: JZIDBUSSAJEFLR-UHFFFAOYSA-N
DeepSMILES: COcccccc6)CNC=O)NCcccccc6)OC
Scaffold Graph/Node/Bond level: O=C(NCc1ccccc1)NCc1ccccc1
Scaffold Graph/Node level: OC(NCC1CCCCC1)NCC1CCCCC1
Scaffold Graph level: CC(CCC1CCCCC1)CCC1CCCCC1
Functional groups: cOC; CNC(=O)NC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
ClassyFire Subclass: Anisoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Phenylalanine-derived alkaloids
Synonymous chemical names:
salvadourea
External chemical identifiers:
CID:CID_18509381; SureChEMBL:SCHEMBL3815151
Chemical structure download


Salvadourea
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 300.36
Log P RDKit 2.7
Topological polar surface area (Å2) RDKit 59.59
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 2
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 13
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.24
Number of rotatable bonds RDKit 6
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


Salvadourea
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.862076


Salvadourea
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.50
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No