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Isocyclogeraniol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isocyclogeraniol
IUPAC Name: (2,4,6-trimethylcyclohex-3-en-1-yl)methanol
Molecular Formula: C10H18O
SMILES: CC1CC(=CC(C1CO)C)C
Inchi: 1S/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3
Inchi Key: DMXUBGVVJLVCPB-UHFFFAOYSA-N
Cas No: 68527-77-5

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 109458
Zinc: ZINC3128738
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 48.76
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 209.48
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.217
iLOGP 2.52
XLOGP3 1.99
WLOGP 2.22
MLOGP 2.30
ESOL Log S -1.98
ESOL Solubility (mg/ml) 1.6
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Very soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 1.4
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.58
Silicos-IT Solubility (mg/ml) 4.04
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.512
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.142
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