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Cadina-1,4-diene-3-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cadina-1,4-diene-3-ol
IUPAC Name: 3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol
Molecular Formula: C15H24O
SMILES: CC1CCC(C2C1=CC(C(=C2)C)O)C(C)C
Inchi: 1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,14-16H,5-6H2,1-4H3
Inchi Key: PDDMWQFBZZFOQR-UHFFFAOYSA-N
Cas No: 114791-16-1

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 6431196
Zinc: ZINC33952787
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 220.183
Molar Refractivity 70.20
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 329.00 to 330.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.552
iLOGP 2.48
XLOGP3 3.35
WLOGP 3.55
MLOGP 3.56
ESOL Log S -3.25
ESOL Solubility (mg/ml) 0.124
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.45
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.27
Silicos-IT Solubility (mg/ml) 1.19
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.678
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.201
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 1
OCT2 inhibitor 0