IMPPAT Phytochemical information: 
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
Summary

SMILES: C=C[C@@](C/C=C/C(=C)C)(O)C
InChI: InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+/t10-/m0/s1
InChIKey: ZJIQIJIQBTVTDY-FGEFZZPRSA-N
DeepSMILES: C=C[C@@]C/C=C/C=C)C)))))O)C
Functional groups: C=CC; C=C(C)/C=C/C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
hotrienol, 1,5,7-octatrien-3-ol, 3,7-dimethyl-, 1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-, ho-trienol, 1,5,7-octatrien-3-ol,3,7-dimethyl-
External chemical identifiers:
CID:CID_40510009; ZINC:ZINC000005158140; FDASRS:V6J1653W94; SureChEMBL:SCHEMBL18338896
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 152.24
Log P RDKit 2.45
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 4
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
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
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 1
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 0.484321
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
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 -5.25
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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