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alpha-Calacorene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Calacorene
IUPAC Name: (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Molecular Formula: C15H26O
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/t13-/m0/s1
Inchi Key: CUUMXRBKJIDIAY-ZDUSSCGKSA-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 1

Cross References

PubChem: 12302243
Zinc: ZINC85600895
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 200.157
Molar Refractivity 70.46
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 2
TPSA 20.23
Hetero Atoms 0
Heavy Atoms 16
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 0.87
LogP 4.542
iLOGP 3.18
XLOGP3 3.50
WLOGP 3.92
MLOGP 3.67
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.098
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.61
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.902
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
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