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1-Methoxyindan

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Methoxyindan
IUPAC Name: 1-methoxy-2,3-dihydro-1H-indene
Molecular Formula: C10H12O
SMILES: COC1CCC2=CC=CC=C12
Inchi: 1S/C10H12O/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
Inchi Key: OOXOWBLOFXAPBK-UHFFFAOYSA-N
Cas No: 1006-27-5

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 70506
Zinc: ZINC2004534
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 148.089
Molar Refractivity 44.96
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 214.00 to 216.00
Vapor Pressure (mmHg@25.00 °C) 0.201
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.32
iLOGP 2.19
XLOGP3 2.00
WLOGP 2.00
MLOGP 2.10
ESOL Log S -2.36
ESOL Solubility (mg/ml) 0.652
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -1.82
Ali Solubility (mg/ml) 2.24
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.10
Silicos-IT Solubility (mg/ml) 0.12
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) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.075
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.542
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