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3,4-Dihydrocadalene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3,4-Dihydrocadalene
IUPAC Name: 4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Molecular Formula: C8H16S3
SMILES: CC1=CCC(C2=C1C=CC(=C2)C)C(C)C
Inchi: 1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
Inchi Key: CUUMXRBKJIDIAY-UHFFFAOYSA-N
Cas No: 21391-99-1

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 528708
Zinc: ZINC70455184
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.41
Mass (g/mol) 200.157
Molar Refractivity 61.23
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 2
TPSA 75.90
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 289.00 to 290.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.542
iLOGP 2.94
XLOGP3 4.32
WLOGP 4.08
MLOGP 2.90
ESOL Log S -3.72
ESOL Solubility (mg/ml) 0.04
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.63
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.95
Silicos-IT Solubility (mg/ml) 2.32
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) -4.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.902
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.783
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 1
OCT2 inhibitor 0