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Cyclododecane, methoxy-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclododecane, methoxy-
IUPAC Name: methoxycyclododecane
Molecular Formula: C13H26O
SMILES: COC1CCCCCCCCCCC1
Inchi: 1S/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3
Inchi Key: WDSOYUINLRIGNV-UHFFFAOYSA-N
Cas No: 2986-54-1

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 76334
Zinc: ZINC4262010
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.34
Mass (g/mol) 198.198
Molar Refractivity 63.58
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 8.00 to 10.00
Boiling Point (°C@760.00mm Hg) 96.00 to 100.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.041
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.306
iLOGP 3.16
XLOGP3 4.29
WLOGP 4.31
MLOGP 3.29
ESOL Log S -3.71
ESOL Solubility (mg/ml) 0.039
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.20
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.12
Silicos-IT Solubility (mg/ml) 0.15
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) -4.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.012
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.905
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 0
OCT2 inhibitor 0