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Cyhexatin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cyhexatin
IUPAC Name: null
Molecular Formula: C18H34OSn
SMILES: C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O
Inchi: 1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;
Inchi Key: UGCNRZFAUBJVPT-UHFFFAOYSA-N
Cas No: 13121-70-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 6327054
Zinc: ZINC169876587
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 263.20
Mass (g/mol) 387.171
Molar Refractivity 50.46
Net Charge
HBD 6
HBA 8
Rt Bonds 5
Rings 3
TPSA 155.52
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) 196
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 5.927
iLOGP -8.28
XLOGP3 -3.15
WLOGP -3.29
MLOGP -3.11
ESOL Log S 0.84
ESOL Solubility (mg/ml) 1830
ESOL Solubility (mol/l) 6.96
ESOL Class: esol_class Highly soluble
Ali Log S 0.45
Ali Solubility (mg/ml) 745
Ali Solubility (mol/l) 2.83
Ali Class Highly soluble
Silicos-IT LogSw 2.45
Silicos-IT Solubility (mg/ml) 73800
Silicos-IT Solubility (mol/l) 281
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.14
Bioavailability Score 0.11
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.652
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 3.508
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