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Tricosane

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Tricosane
IUPAC Name: tricosane
Molecular Formula: C23H48
SMILES: CCCCCCCCCCCCCCCCCCCCCCC
Inchi: 1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
Inchi Key: FIGVVZUWCLSUEI-UHFFFAOYSA-N
Cas No: 638-67-5

Functional Group

Alkanes

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 12534
Zinc: ZINC6920416
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 324.63
Mass (g/mol) 324.376
Molar Refractivity 112.67
Net Charge
HBD
HBA 0
Rt Bonds 20
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C) 47.00 to 48.00
Boiling Point (°C@760.00mm Hg) 377.00 to 390.00
Vapor Pressure (mmHg@25.00 °C) 0.000012
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 9.218
iLOGP 6.35
XLOGP3 12.07
WLOGP 9.22
MLOGP 8.03
ESOL Log S -8.14
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -12.08
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -9.13
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) 0.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.943
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