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Versalide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Versalide
IUPAC Name: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
Molecular Formula: C18H26O
SMILES: CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C
Inchi: 1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3
Inchi Key: KSEZPRJUTHMFGZ-UHFFFAOYSA-N
Cas No: 88-29-9

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 6930
Zinc: ZINC1706901
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.40
Mass (g/mol) 258.198
Molar Refractivity 82.84
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 46.00 to 47.00
Boiling Point (°C@760.00mm Hg) 361.87
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1)
Fraction Csp3 0.61
LogP 4.801
iLOGP 3.34
XLOGP3 5.53
WLOGP 4.80
MLOGP 4.10
ESOL Log S -5.03
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.65
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.16
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.01
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.466
Carcinogenicity (Binary) 1
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