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Ipsdienol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ipsdienol
IUPAC Name: (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol
Molecular Formula: C10H16O
SMILES: CC(=CC(CC(=C)C=C)O)C
Inchi: 1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m1/s1
Inchi Key: NHMKYUHMPXBMFI-SNVBAGLBSA-N
Cas No: 35628-00-3

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 92301
Zinc: ZINC2597109
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 49.92
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 233.00 to 235.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.446
iLOGP 2.34
XLOGP3 3.22
WLOGP 2.45
MLOGP 2.49
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.431
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.50
Silicos-IT Solubility (mg/ml) 4.84
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.644
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.203
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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