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1,3,5-Octatriene

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 1,3,5-Octatriene
IUPAC Name: (3E,5E)-octa-1,3,5-triene
Molecular Formula: C8H12
SMILES: CCC=CC=CC=C
Inchi: 1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5+,8-6+
Inchi Key: HOXGZVUCAYFWGR-KQQUZDAGSA-N
Cas No: 33580-05-1

Functional Group

Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5367474
Zinc: ZINC86022817
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.18
Mass (g/mol) 108.094
Molar Refractivity 39.15
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 138.00 to 139.00
Vapor Pressure (mmHg@25.00 °C) 8.244
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.695
iLOGP 2.55
XLOGP3 3.80
WLOGP 2.69
MLOGP 2.94
ESOL Log S -2.71
ESOL Solubility (mg/ml) 0.213
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.49
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.23
Silicos-IT Solubility (mg/ml) 6.34
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.426
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.461
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0