IMPPAT Phytochemical information: 
2-Methyl-1,3-pentadiene

2-Methyl-1,3-pentadiene
Summary

SMILES: C/C=C/C(=C)C
InChI: InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4+
InChIKey: RCJMVGJKROQDCB-SNAWJCMRSA-N
DeepSMILES: C/C=C/C=C)C
Functional groups: C=C(C)/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
2-methylpenta-1,3-diene
External chemical identifiers:
CID:CID_638070; ZINC:ZINC000001713179; SureChEMBL:SCHEMBL136114
Chemical structure download


2-Methyl-1,3-pentadiene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 82.15
Log P RDKit 2.14
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 6
Number of heavy atoms RDKit 6
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 2
Shape complexity RDKit 0.33
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


2-Methyl-1,3-pentadiene
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 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.424989


2-Methyl-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 -4.88
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