IMPPAT Phytochemical information: 
Salvifaricin
Salvifaricin
Summary

SMILES: O=C1OC[C@@]23C1=CC=C[C@H]3[C@]13[C@@H](C(C2)O[C@H]3O[C@H](C1)c1cocc1)C
InChI: InChI=1S/C20H20O5/c1-11-14-7-19-10-23-17(21)13(19)3-2-4-16(19)20(11)8-15(25-18(20)24-14)12-5-6-22-9-12/h2-6,9,11,14-16,18H,7-8,10H2,1H3/t11-,14?,15-,16-,18+,19-,20-/m1/s1
InChIKey: HIKUAKUTPBLJKQ-LPZNWVGASA-N
DeepSMILES: O=COC[C@]C5=CC=C[C@H]6[C@@][C@@H]CC%10)O[C@H]5O[C@H]C8)ccocc5))))))))))C
Scaffold Graph/Node/Bond level: O=C1OCC23CC4CC5(CC(c6ccoc6)OC5O4)C2C=CC=C13
Scaffold Graph/Node level: OC1OCC23CC4CC5(CC(C6CCOC6)OC5O4)C2CCCC13
Scaffold Graph level: CC1CCC23CC4CC5CC(C6CCCC6)CC5(C4)C2CCCC13
Functional groups: O=C1OCC2CC=CC=C12; CO[C@H](C)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Furofurans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:
Salvifaricin, salvifaricin
External chemical identifiers:
CID:CID_12004584; ChEMBL:CHEMBL1489381
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salvifaricin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 340.38
Log P RDKit 3.15
Topological polar surface area (Å2) RDKit 57.9
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.55
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Salvifaricin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.74
Salvifaricin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.54
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No