IMPPAT Phytochemical information: 
cis-1,3-Pentadiene

cis-1,3-Pentadiene
Summary

SMILES: C/C=C\C=C
InChI: InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-
InChIKey: PMJHHCWVYXUKFD-PLNGDYQASA-N
DeepSMILES: C/C=C\C=C
Functional groups: C=C/C=C\C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Olefins
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
Synonymous chemical names:
1,3-pentadiene
External chemical identifiers:
CID:CID_643785; ZINC:ZINC000071775428; FDASRS:PT6373J6YO; SureChEMBL:SCHEMBL432583; MolPort-006-113-423
Chemical structure download


cis-1,3-Pentadiene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 68.12
Log P RDKit 1.75
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 5
Number of heteroatoms RDKit 0
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 4
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0


cis-1,3-Pentadiene
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 3
Ghose rule RDKit Failed
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 0.41


cis-1,3-Pentadiene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.01
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No