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7-Methoxy-3,7-dimethyloctan-2-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 7-Methoxy-3,7-dimethyloctan-2-ol
IUPAC Name: 7-methoxy-3,7-dimethyloctan-2-ol
Molecular Formula: C11H24O2
SMILES: CC(CCCC(C)(C)OC)C(C)O
Inchi: 1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3
Inchi Key: ZJVRYPHKSDHLTC-UHFFFAOYSA-N
Cas No: 41890-92-0

Functional Group

Alcohols
Ethers

Drug Likeness

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

Cross References

PubChem: 162053
Zinc: ZINC2581959
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.31
Mass (g/mol) 188.178
Molar Refractivity 57.28
Net Charge
HBD 1
HBA 2
Rt Bonds 6
Rings
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 229.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.599
iLOGP 2.96
XLOGP3 2.31
WLOGP 2.60
MLOGP 2.20
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.61
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.57
Ali Solubility (mg/ml) 0.51
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 0.86
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) -5.81
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.53
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.804
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