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Phantolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phantolide
IUPAC Name: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone
Molecular Formula: C17H24O
SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
Inchi: 1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3
Inchi Key: VDBHOHJWUDKDRW-UHFFFAOYSA-N
Cas No: 15323-35-0

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 47167
Zinc: ZINC1229970
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 244.37
Mass (g/mol) 244.183
Molar Refractivity 78.03
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 37.00 to 58.00
Boiling Point (°C@760.00mm Hg) 393
Vapor Pressure (mmHg@25.00 °C) 0.000111
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 4.403
iLOGP 3.12
XLOGP3 5.16
WLOGP 4.40
MLOGP 3.87
ESOL Log S -4.79
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.64
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.737
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.304
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0