NPs Basic Information

Name
2,6-Dimethyl-2,4,6-octatriene
Molecular Formula C10H16
IUPAC Name*
(4E,6E)-2,6-dimethylocta-2,4,6-triene
SMILES
C/C=C(\C)/C=C/C=C(C)C
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
InChIKey
GQVMHMFBVWSSPF-SOYUKNQTSA-N
Synonyms
2,6-Dimethyl-2,4,6-octatriene; Alloocimene; 673-84-7; ALLO-OCIMENE; 3016-19-1; (4E,6E)-Alloocimene; trans,trans-Alloocimene; (4E,6E)-Allocimene; (4E,6E)-2,6-dimethylocta-2,4,6-triene; 2,6-Dimethylocta-2,4,6-triene; (E,E)-2,6-Dimethyl-2,4,6-octatriene; 2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)-; 2,4,6-Octatriene, 2,6-dimethyl-; 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-; trans-Alloocimene; (E,E)-2,6-Dimethylocta-2,4,6-triene; Alloocimene, (4E,6E)-; trans-allo-ocimene; 6TF53L340E; 2,6-Dimethyl-2,4E,6E-octatriene; DSSTox_CID_7288; DSSTox_RID_78388; DSSTox_GSID_27288; Allocymene; OCIMENE, ALLO; CAS-673-84-7; EINECS 211-614-5; EINECS 221-153-1; NSC 406263; Neoalloocimene; UNII-6TF53L340E; AI3-00737; Alloocimene I; NSC406263; cis-Allo-ocimene; ocimene (allo-); Z-Neo-allo-ocimene; (E,E)-allo-ocimene; ALLOOCIMENE A; trans,trans-allo-ocimene; Alloocimene, tech. grade; UNII-J9D0BS5BZN; (4E,6E)-allo-ocimene; J9D0BS5BZN; (E,E)-ALLOOCIMENE; OCIMENE, A110; 4-trans-6-trans-alloocimene; ALLOCYMENE APPROX.80%; CHEMBL2268552; CHEBI:90064; DTXSID00883936; CHEBI:141222; ZINC1599076; Tox21_202278; Tox21_303244; BBL027750; LMFA11000042; MFCD00009278; STL146333; AKOS005720971; NSC-406263; NCGC00249203-01; NCGC00257015-01; NCGC00259827-01; (2E)-3,7-Dimethyl-2,4,6-octatriene; (2Z)-3,7-Dimethyl-2,4,6-octatriene; VS-08587; 2,6-Dimethyl-octa-2,4,6-triene, trans; 2,6-Octatriene, 2,6-dimethyl- (VAN8C; 2,6-dimethyl-octa-2,4trans,6trans-triene; (4E,6E)-2,6-Dimethyl-2,4,6-octatriene; 2,4,6-Octatriene, 2,6-dimethyl- (VAN); D1277; 2,6-Dimethyl-2,4,6-octatriene, mixture of isomers; W-109590; W-109849; Q15628365; 2,6-Dimethyl-2,4,6-octatriene, technical grade, 80%
CAS 3016-19-1
PubChem CID 5368821
ChEMBL ID CHEMBL2268552
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Acyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 136.23 ALogp: 4.2
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.188 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.838 Plasma Protein Binding (PPB): 89.10%
Volume Distribution (VD): 1.624 Fu: 18.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.833 CYP1A2-substrate: 0.959
CYP2C19-inhibitor: 0.559 CYP2C19-substrate: 0.942
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.975
CYP2D6-inhibitor: 0.785 CYP2D6-substrate: 0.932
CYP3A4-inhibitor: 0.03 CYP3A4-substrate: 0.404

ADMET: Excretion

Clearance (CL): 5.741 Half-life (T1/2): 0.734

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.068
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.705
Skin Sensitization: 0.922 Carcinogencity: 0.392
Eye Corrosion: 0.978 Eye Irritation: 0.995
Respiratory Toxicity: 0.279
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.