OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

beta-Sesquiphellandrene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Sesquiphellandrene
IUPAC Name: (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
Molecular Formula: C10H9NO2
SMILES: CC(CCC=C(C)C)C1CCC(=C)C=C1
Inchi: 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1
Inchi Key: PHWISBHSBNDZDX-LSDHHAIUSA-N
Cas No: 20307-83-9

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 12315492
Zinc: ZINC44406357
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 175.18
Mass (g/mol) 204.188
Molar Refractivity 49.68
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 31.23
Hetero Atoms 0
Heavy Atoms 13
Aromatic Heavy Atoms 9
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 270.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 4.891
iLOGP 2.21
XLOGP3 2.29
WLOGP 2.26
MLOGP 1.79
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.312
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.58
Ali Solubility (mg/ml) 0.46
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.53
Silicos-IT Solubility (mg/ml) 0.52
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.958
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.444
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