IMPPAT Phytochemical information: 
(5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-
(5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-
Summary

SMILES: Oc1c(c2c3C=CC(Oc3c3c(c2O)cccc3)(C)C)c2C=CC(Oc2c2c1cccc2)(C)C
InChI: InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3
InChIKey: FVTJXDIACKJEPH-UHFFFAOYSA-N
DeepSMILES: OccccC=CCOc6ccc%10O))cccc6))))))))C)C))))))cC=CCOc6cc%10cccc6))))))))C)C
Scaffold Graph/Node/Bond level: C1=Cc2c(-c3cc4ccccc4c4c3C=CCO4)cc3ccccc3c2OC1
Scaffold Graph/Node level: C1CCC2C(C1)CC(C1CC3CCCCC3C3OCCCC13)C1CCCOC21
Scaffold Graph level: C1CCC2C(C1)CC(C1CC3CCCCC3C3CCCCC31)C1CCCCC21
Functional groups: cO; cC=CC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Naphthopyrans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Naphthalenes
NP Classifier Class: Bisnaphthalenes
Synonymous chemical names:
tectol, Tectol
External chemical identifiers:
CID:CID_161453; ChEMBL:CHEMBL461704; MolPort-046-509-031
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 450.53
Log P RDKit 7.44
Topological polar surface area (Å2) RDKit 58.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
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 24
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 6
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 6
(5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
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 0.316353
(5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.95
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No