IMPPAT Phytochemical information: 
Pododacric acid

Pododacric acid
Summary

SMILES: OCC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@]3(C)C(=O)O)CO
InChI: InChI=1S/C20H28O5/c1-19-6-3-7-20(2,18(24)25)17(19)5-4-12-8-14(13(10-21)11-22)16(23)9-15(12)19/h8-9,13,17,21-23H,3-7,10-11H2,1-2H3,(H,24,25)/t17-,19-,20+/m1/s1
InChIKey: DARXGOKMAVGSTE-RLLQIKCJSA-N
DeepSMILES: OCCcccCC[C@@H][C@]c6cc%10O))))C)CCC[C@]6C)C=O)O)))))))))))))CO
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCC1CCCCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCC1CCCCC12
Scaffold Graph level: C1CCC2C(C1)CCC1CCCCC12
Functional groups: CO; cO; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Podocarpane diterpenoids
Synonymous chemical names:
Pododacric acid, pododacric acid
External chemical identifiers:
CID:CID_20055005; ZINC:ZINC000086004481; FDASRS:BP3MU3VH64; SureChEMBL:SCHEMBL6259124
Chemical structure download


Pododacric acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 348.44
Log P RDKit 2.56
Topological polar surface area (Å2) RDKit 97.99
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
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 3
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Pododacric 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 Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.670295


Pododacric acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.01
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes