IMPPAT Phytochemical information: 
Precocene I
Precocene I
Summary

SMILES: COc1ccc2c(c1)OC(C=C2)(C)C
InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
InChIKey: CPTJXGLQLVPIGP-UHFFFAOYSA-N
DeepSMILES: COcccccc6)OCC=C6))C)C
Scaffold Graph/Node/Bond level: C1=Cc2ccccc2OC1
Scaffold Graph/Node level: C1CCC2OCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cOC; cC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Meroterpenoids
NP Classifier Class: Merohemiterpenoids
Synonymous chemical names:
7-methoxy-2,2-dimethychromene (preocene 1), 7-methoxy-2,2-dimethylchromene, 6-demethoxy-ageratochromene (precocene i), Precocene I, 7-methoxy-2,2-dimethyl- chromene, 7-methoxy-2,2-dimethyl chromen c (precocene 1), 6-demethoxy ageratochromene
External chemical identifiers:
CID:CID_28619; ChEMBL:CHEMBL451866; ChEBI:CHEBI:8368; ZINC:ZINC000000406976; FDASRS:25HLF91DGR; SureChEMBL:SCHEMBL118080; MolPort-003-927-513
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Precocene I
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.24
Log P RDKit 2.88
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
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 8
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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
Precocene I
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 0.68
Precocene I
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 -5.08
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No